CSIR CIMAP AROMA | Compound Details

Benzopyridine Details

: IUPAC Name

Isoquinoline

:Chemical Class

:CAS Registry Number

91-22-5

:Description

:Fragrance Type

herbaceous

Physical and Chemical properties

PUBCHEM ID	7047
Molecular Weight (g/mol)	129.162
Molecular Formula	C9H7N
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
IUPAC Name	Isoquinoline
Canonical SMILES	c2ccc1ncccc1c2
PUBCHEM IUPAC INCHIKEY	SMWDFEZZVXVKRB-UHFFFAOYSA-N
Solubility Level	3
Vapour Pressure	-1.419

Absorption and Metabolism information

XLOGP3 AA	NA
CACTVS TPSA	12.89
BBB Level	1
Absorption Level	0
EXT PPB#Prediction	0
AlogP98	2.016
EXT CYP2D6#Prediction	0

Toxicological Information

Mouse Female FDA	Single-Carcinogen
Mouse Male FDA	Single-Carcinogen
Rat Female FDA	Non-Carcinogen
Rat Male FDA	Single-Carcinogen
Ames Prediction	Mutagen
Developmental / Reproductive Toxicity	Non-Toxic
Rat Oral LD50	0.49738
Ocular Irritancy	Severe
Hepatotoxic#Prediction	1
Effected Human Genes	NA

Ecological Information

Aerobic Biodegradability Prediction	Non-Degradable

Hazard(s) Identification

Physical hazards	not classified
Health hazards	Mild
Environmental hazards	not classified

About Table Headings

Compound Biological Activity

Serial No.	Cas No	Gene Symbol	Organism	Interaction	Interaction Actions	PubMed Id
1	91-22-5	ACOT7	Homo sapiens	quinoline analog results in increased expression of ACOT7 protein	increases^expression	18645022
2	91-22-5	AIF1	Homo sapiens	quinoline analog results in increased activity of AIF1 protein	increases^activity	18645022
3	91-22-5	ANP32A	Homo sapiens	quinoline analog results in decreased expression of ANP32A protein	decreases^expression	18645022
4	91-22-5	ANXA1	Homo sapiens	quinoline analog results in increased expression of ANXA1 protein	increases^expression	18645022
5	91-22-5	ANXA2	Homo sapiens	quinoline analog results in increased expression of ANXA2 protein	increases^expression	18645022
6	91-22-5	BTF3	Homo sapiens	quinoline analog results in decreased expression of BTF3 protein	decreases^expression	18645022
7	91-22-5	CASP3	Homo sapiens	quinoline analog results in increased cleavage of and results in increased activity of CASP3 protein	increases^activity\|increases^cleavage	18645022
8	91-22-5	CBX3	Homo sapiens	quinoline analog results in decreased expression of CBX3 protein	decreases^expression	18645022
9	91-22-5	CCNB1	Homo sapiens	quinoline analog results in increased expression of CCNB1 protein	increases^expression	18645022
10	91-22-5	CDKN1A	Homo sapiens	quinoline analog results in increased expression of CDKN1A protein	increases^expression	18645022
11	91-22-5	CDKN1A	Homo sapiens	[quinoline analog results in increased expression of TP53 protein] which results in increased expression of CDKN1A protein	increases^expression	18645022
12	91-22-5	CDKN2A	Homo sapiens	quinoline analog results in increased expression of CDKN2A mRNA	increases^expression	19417133
13	91-22-5	CDKN2A	Homo sapiens	quinoline analog results in increased expression of CDKN2A protein	increases^expression	19417133
14	91-22-5	CNDP2	Homo sapiens	quinoline analog results in increased expression of CNDP2 protein	increases^expression	18645022
15	91-22-5	CSDE1	Homo sapiens	quinoline analog results in increased expression of CSDE1 protein	increases^expression	18645022
16	91-22-5	CYP1A2	Homo sapiens	quinoline analog results in decreased activity of CYP1A2 protein	decreases^activity	15916432
17	91-22-5	DNMT1	Mus musculus	quinoline analog results in decreased activity of DNMT1 protein	decreases^activity	19417133
18	91-22-5	DNMT3A	Mus musculus	quinoline analog results in decreased activity of DNMT3A protein	decreases^activity	19417133
19	91-22-5	DNMT3B	Mus musculus	quinoline analog results in decreased activity of DNMT3B protein	decreases^activity	19417133
20	91-22-5	E2F1	Homo sapiens	quinoline analog affects the expression of E2F1 protein	affects^expression	15450938
21	91-22-5	EEF1G	Homo sapiens	quinoline analog results in increased expression of EEF1G protein	increases^expression	18645022
22	91-22-5	EEF2	Homo sapiens	quinoline analog results in decreased expression of EEF2 protein	decreases^expression	18645022
23	91-22-5	F2R	Homo sapiens	quinoline analog binds to and results in decreased activity of F2R protein	affects^binding\|decreases^activity	16380251
24	91-22-5	FSCN1	Homo sapiens	quinoline analog results in increased expression of FSCN1 protein	increases^expression	18645022
25	91-22-5	FUBP1	Homo sapiens	quinoline analog results in decreased expression of FUBP1 protein	decreases^expression	18645022
26	91-22-5	GRM1	Mus musculus	quinoline analog results in decreased activity of GRM1 protein	decreases^activity	18005334
27	91-22-5	HNRNPD	Homo sapiens	quinoline analog results in decreased expression of HNRNPD protein	decreases^expression	18645022
28	91-22-5	HNRNPL	Homo sapiens	quinoline analog results in decreased expression of HNRNPL protein	decreases^expression	18645022
29	91-22-5	ITGA5	Homo sapiens	quinoline analog binds to and results in decreased activity of [ITGA5 protein binds to ITGB3 protein]	affects^binding\|decreases^activity	16984141
30	91-22-5	LGALS3	Homo sapiens	quinoline analog results in increased expression of LGALS3 protein	increases^expression	18645022
31	91-22-5	LMNA	Homo sapiens	quinoline analog results in decreased expression of LMNA protein	decreases^expression	18645022
32	91-22-5	LMNA	Homo sapiens	quinoline analog results in increased expression of LMNA protein	increases^expression	18645022
33	91-22-5	LTA4H	Homo sapiens	quinoline analog results in increased expression of LTA4H protein	increases^expression	18645022
34	91-22-5	MAP2K1	Homo sapiens	quinoline results in decreased activity of MAP2K1 protein	decreases^activity	18393446
35	91-22-5	MAP3K20	Homo sapiens	quinoline analog inhibits the reaction [MAP3K20 protein promotes the reaction [Anisomycin results in increased phosphorylation of and results in increased activity of MAPK8 protein]]	decreases^reaction\|increases^activity\|increases^phosphorylation\|increases^reaction	15737997
36	91-22-5	MAP3K20	Homo sapiens	quinoline analog results in decreased activity of MAP3K20 protein	decreases^activity	15737997
37	91-22-5	MAP3K8	Homo sapiens	quinoline analog results in decreased activity of MAP3K8 protein	decreases^activity	16973359
38	91-22-5	MAPK8	Homo sapiens	quinoline analog results in decreased phosphorylation of and results in decreased activity of MAPK8 protein	decreases^activity\|decreases^phosphorylation	15737997
39	91-22-5	MET		quinoline analog results in decreased activity of MET protein	decreases^activity	17964000
40	91-22-5	MLH1	Homo sapiens	quinoline analog results in increased expression of MLH1 mRNA	increases^expression	19417133
41	91-22-5	MTHFD2	Homo sapiens	quinoline analog results in decreased expression of MTHFD2 protein	decreases^expression	18645022
42	91-22-5	NACA	Homo sapiens	quinoline analog results in decreased expression of NACA protein	decreases^expression	18645022
43	91-22-5	NAMPT	Homo sapiens	quinoline analog results in increased expression of NAMPT protein	increases^expression	18645022
44	91-22-5	NME2	Homo sapiens	quinoline analog results in increased expression of NME2 protein	increases^expression	18645022
45	91-22-5	OLA1	Homo sapiens	quinoline analog results in decreased expression of OLA1 protein	decreases^expression	18645022
46	91-22-5	PAICS	Homo sapiens	quinoline analog results in increased expression of PAICS protein	increases^expression	18645022
47	91-22-5	PDAP1	Homo sapiens	quinoline analog results in decreased expression of PDAP1 protein	decreases^expression	18645022
48	91-22-5	PDHA1	Homo sapiens	quinoline analog results in increased expression of PDHA1 protein	increases^expression	18645022
49	91-22-5	PLPBP	Homo sapiens	quinoline analog results in increased expression of PLPBP protein	increases^expression	18645022
50	91-22-5	PPARA	Homo sapiens	quinoline analog binds to and affects the activity of PPARA protein	affects^activity\|affects^binding	17610302
51	91-22-5	PPARG	Homo sapiens	quinoline analog binds to and affects the activity of PPARG protein	affects^activity\|affects^binding	17610302
52	91-22-5	PRKAR1A	Homo sapiens	quinoline analog results in increased expression of PRKAR1A protein	increases^expression	18645022
53	91-22-5	PSMA3	Homo sapiens	quinoline analog results in decreased expression of PSMA3 protein	decreases^expression	18645022
54	91-22-5	PSMC1	Homo sapiens	quinoline analog results in increased expression of PSMC1 protein	increases^expression	18645022
55	91-22-5	PSMC5	Homo sapiens	quinoline analog results in increased expression of PSMC5 protein	increases^expression	18645022
56	91-22-5	PSMD4	Homo sapiens	quinoline analog results in decreased expression of PSMD4 protein	decreases^expression	18645022
57	91-22-5	PSMD7	Homo sapiens	quinoline analog results in increased expression of PSMD7 protein	increases^expression	18645022
58	91-22-5	RANBP1	Homo sapiens	quinoline analog results in decreased expression of RANBP1 protein	decreases^expression	18645022
59	91-22-5	RCN2	Homo sapiens	quinoline analog results in decreased expression of RCN2 protein	decreases^expression	18645022
60	91-22-5	RRM1	Homo sapiens	quinoline analog results in decreased expression of RRM1 protein	decreases^expression	18645022
61	91-22-5	SERPINB1	Homo sapiens	quinoline analog results in increased expression of SERPINB1 protein	increases^expression	18645022
62	91-22-5	SERPINB5	Homo sapiens	quinoline analog results in increased expression of SERPINB5 protein	increases^expression	18645022
63	91-22-5	TIMP3	Homo sapiens	quinoline analog results in increased expression of TIMP3 mRNA	increases^expression	19417133
64	91-22-5	TIMP3	Homo sapiens	quinoline analog results in increased expression of TIMP3 protein	increases^expression	19417133
65	91-22-5	TLR8	Homo sapiens	quinoline analog results in increased phosphorylation of and results in increased activity of TLR8 protein	increases^activity\|increases^phosphorylation	17868034
66	91-22-5	TNF	Homo sapiens	quinoline analog inhibits the reaction [Lipopolysaccharides results in increased expression of TNF protein]	decreases^reaction\|increases^expression	16973359
67	91-22-5	TP53	Homo sapiens	quinoline analog results in increased activity of TP53 protein	increases^activity	12082016
68	91-22-5	TP53	Homo sapiens	quinoline analog results in increased expression of TP53 protein	increases^expression	18645022
69	91-22-5	TP53	Homo sapiens	quinoline analog results in increased expression of TP53 protein mutant form	increases^expression	18645022
70	91-22-5	TXNDC5	Homo sapiens	quinoline analog results in decreased expression of TXNDC5 protein	decreases^expression	18645022
71	91-22-5	WDR1	Homo sapiens	quinoline analog results in increased expression of WDR1 protein	increases^expression	18645022
72	91-22-5	YBX1	Homo sapiens	quinoline analog results in decreased expression of YBX1 protein	decreases^expression	18645022
73	91-22-5	ACOT7	Homo sapiens	quinoline analog results in increased expression of ACOT7 protein	increases^expression	18645022
74	91-22-5	AIF1	Homo sapiens	quinoline analog results in increased activity of AIF1 protein	increases^activity	18645022
75	91-22-5	ANP32A	Homo sapiens	quinoline analog results in decreased expression of ANP32A protein	decreases^expression	18645022
76	91-22-5	ANXA1	Homo sapiens	quinoline analog results in increased expression of ANXA1 protein	increases^expression	18645022
77	91-22-5	ANXA2	Homo sapiens	quinoline analog results in increased expression of ANXA2 protein	increases^expression	18645022
78	91-22-5	BTF3	Homo sapiens	quinoline analog results in decreased expression of BTF3 protein	decreases^expression	18645022
79	91-22-5	CASP3	Homo sapiens	quinoline analog results in increased cleavage of and results in increased activity of CASP3 protein	increases^activity\|increases^cleavage	18645022
80	91-22-5	CBX3	Homo sapiens	quinoline analog results in decreased expression of CBX3 protein	decreases^expression	18645022
81	91-22-5	CCNB1	Homo sapiens	quinoline analog results in increased expression of CCNB1 protein	increases^expression	18645022
82	91-22-5	CDKN1A	Homo sapiens	quinoline analog results in increased expression of CDKN1A protein	increases^expression	18645022
83	91-22-5	CDKN1A	Homo sapiens	[quinoline analog results in increased expression of TP53 protein] which results in increased expression of CDKN1A protein	increases^expression	18645022
84	91-22-5	CDKN2A	Homo sapiens	quinoline analog results in increased expression of CDKN2A mRNA	increases^expression	19417133
85	91-22-5	CDKN2A	Homo sapiens	quinoline analog results in increased expression of CDKN2A protein	increases^expression	19417133
86	91-22-5	CNDP2	Homo sapiens	quinoline analog results in increased expression of CNDP2 protein	increases^expression	18645022
87	91-22-5	CSDE1	Homo sapiens	quinoline analog results in increased expression of CSDE1 protein	increases^expression	18645022
88	91-22-5	CYP1A2	Homo sapiens	quinoline analog results in decreased activity of CYP1A2 protein	decreases^activity	15916432
89	91-22-5	DNMT1	Mus musculus	quinoline analog results in decreased activity of DNMT1 protein	decreases^activity	19417133
90	91-22-5	DNMT3A	Mus musculus	quinoline analog results in decreased activity of DNMT3A protein	decreases^activity	19417133
91	91-22-5	DNMT3B	Mus musculus	quinoline analog results in decreased activity of DNMT3B protein	decreases^activity	19417133
92	91-22-5	E2F1	Homo sapiens	quinoline analog affects the expression of E2F1 protein	affects^expression	15450938
93	91-22-5	EEF1G	Homo sapiens	quinoline analog results in increased expression of EEF1G protein	increases^expression	18645022
94	91-22-5	EEF2	Homo sapiens	quinoline analog results in decreased expression of EEF2 protein	decreases^expression	18645022
95	91-22-5	F2R	Homo sapiens	quinoline analog binds to and results in decreased activity of F2R protein	affects^binding\|decreases^activity	16380251
96	91-22-5	FSCN1	Homo sapiens	quinoline analog results in increased expression of FSCN1 protein	increases^expression	18645022
97	91-22-5	FUBP1	Homo sapiens	quinoline analog results in decreased expression of FUBP1 protein	decreases^expression	18645022
98	91-22-5	GRM1	Mus musculus	quinoline analog results in decreased activity of GRM1 protein	decreases^activity	18005334
99	91-22-5	HNRNPD	Homo sapiens	quinoline analog results in decreased expression of HNRNPD protein	decreases^expression	18645022
100	91-22-5	HNRNPL	Homo sapiens	quinoline analog results in decreased expression of HNRNPL protein	decreases^expression	18645022
101	91-22-5	ITGA5	Homo sapiens	quinoline analog binds to and results in decreased activity of [ITGA5 protein binds to ITGB3 protein]	affects^binding\|decreases^activity	16984141
102	91-22-5	LGALS3	Homo sapiens	quinoline analog results in increased expression of LGALS3 protein	increases^expression	18645022
103	91-22-5	LMNA	Homo sapiens	quinoline analog results in decreased expression of LMNA protein	decreases^expression	18645022
104	91-22-5	LMNA	Homo sapiens	quinoline analog results in increased expression of LMNA protein	increases^expression	18645022
105	91-22-5	LTA4H	Homo sapiens	quinoline analog results in increased expression of LTA4H protein	increases^expression	18645022
106	91-22-5	MAP2K1	Homo sapiens	quinoline results in decreased activity of MAP2K1 protein	decreases^activity	18393446
107	91-22-5	MAP3K20	Homo sapiens	quinoline analog inhibits the reaction [MAP3K20 protein promotes the reaction [Anisomycin results in increased phosphorylation of and results in increased activity of MAPK8 protein]]	decreases^reaction\|increases^activity\|increases^phosphorylation\|increases^reaction	15737997
108	91-22-5	MAP3K20	Homo sapiens	quinoline analog results in decreased activity of MAP3K20 protein	decreases^activity	15737997
109	91-22-5	MAP3K8	Homo sapiens	quinoline analog results in decreased activity of MAP3K8 protein	decreases^activity	16973359
110	91-22-5	MAPK8	Homo sapiens	quinoline analog results in decreased phosphorylation of and results in decreased activity of MAPK8 protein	decreases^activity\|decreases^phosphorylation	15737997
111	91-22-5	MET		quinoline analog results in decreased activity of MET protein	decreases^activity	17964000
112	91-22-5	MLH1	Homo sapiens	quinoline analog results in increased expression of MLH1 mRNA	increases^expression	19417133
113	91-22-5	MTHFD2	Homo sapiens	quinoline analog results in decreased expression of MTHFD2 protein	decreases^expression	18645022
114	91-22-5	NACA	Homo sapiens	quinoline analog results in decreased expression of NACA protein	decreases^expression	18645022
115	91-22-5	NAMPT	Homo sapiens	quinoline analog results in increased expression of NAMPT protein	increases^expression	18645022
116	91-22-5	NME2	Homo sapiens	quinoline analog results in increased expression of NME2 protein	increases^expression	18645022
117	91-22-5	OLA1	Homo sapiens	quinoline analog results in decreased expression of OLA1 protein	decreases^expression	18645022
118	91-22-5	PAICS	Homo sapiens	quinoline analog results in increased expression of PAICS protein	increases^expression	18645022
119	91-22-5	PDAP1	Homo sapiens	quinoline analog results in decreased expression of PDAP1 protein	decreases^expression	18645022
120	91-22-5	PDHA1	Homo sapiens	quinoline analog results in increased expression of PDHA1 protein	increases^expression	18645022
121	91-22-5	PLPBP	Homo sapiens	quinoline analog results in increased expression of PLPBP protein	increases^expression	18645022
122	91-22-5	PPARA	Homo sapiens	quinoline analog binds to and affects the activity of PPARA protein	affects^activity\|affects^binding	17610302
123	91-22-5	PPARG	Homo sapiens	quinoline analog binds to and affects the activity of PPARG protein	affects^activity\|affects^binding	17610302
124	91-22-5	PRKAR1A	Homo sapiens	quinoline analog results in increased expression of PRKAR1A protein	increases^expression	18645022
125	91-22-5	PSMA3	Homo sapiens	quinoline analog results in decreased expression of PSMA3 protein	decreases^expression	18645022
126	91-22-5	PSMC1	Homo sapiens	quinoline analog results in increased expression of PSMC1 protein	increases^expression	18645022
127	91-22-5	PSMC5	Homo sapiens	quinoline analog results in increased expression of PSMC5 protein	increases^expression	18645022
128	91-22-5	PSMD4	Homo sapiens	quinoline analog results in decreased expression of PSMD4 protein	decreases^expression	18645022
129	91-22-5	PSMD7	Homo sapiens	quinoline analog results in increased expression of PSMD7 protein	increases^expression	18645022
130	91-22-5	RANBP1	Homo sapiens	quinoline analog results in decreased expression of RANBP1 protein	decreases^expression	18645022
131	91-22-5	RCN2	Homo sapiens	quinoline analog results in decreased expression of RCN2 protein	decreases^expression	18645022
132	91-22-5	RRM1	Homo sapiens	quinoline analog results in decreased expression of RRM1 protein	decreases^expression	18645022
133	91-22-5	SERPINB1	Homo sapiens	quinoline analog results in increased expression of SERPINB1 protein	increases^expression	18645022
134	91-22-5	SERPINB5	Homo sapiens	quinoline analog results in increased expression of SERPINB5 protein	increases^expression	18645022
135	91-22-5	TIMP3	Homo sapiens	quinoline analog results in increased expression of TIMP3 mRNA	increases^expression	19417133
136	91-22-5	TIMP3	Homo sapiens	quinoline analog results in increased expression of TIMP3 protein	increases^expression	19417133
137	91-22-5	TLR8	Homo sapiens	quinoline analog results in increased phosphorylation of and results in increased activity of TLR8 protein	increases^activity\|increases^phosphorylation	17868034
138	91-22-5	TNF	Homo sapiens	quinoline analog inhibits the reaction [Lipopolysaccharides results in increased expression of TNF protein]	decreases^reaction\|increases^expression	16973359
139	91-22-5	TP53	Homo sapiens	quinoline analog results in increased activity of TP53 protein	increases^activity	12082016
140	91-22-5	TP53	Homo sapiens	quinoline analog results in increased expression of TP53 protein	increases^expression	18645022
141	91-22-5	TP53	Homo sapiens	quinoline analog results in increased expression of TP53 protein mutant form	increases^expression	18645022
142	91-22-5	TXNDC5	Homo sapiens	quinoline analog results in decreased expression of TXNDC5 protein	decreases^expression	18645022
143	91-22-5	WDR1	Homo sapiens	quinoline analog results in increased expression of WDR1 protein	increases^expression	18645022
144	91-22-5	YBX1	Homo sapiens	quinoline analog results in decreased expression of YBX1 protein	decreases^expression	18645022

Serial No.	Activity Name	Details	References (PubMed)	Other details EPA (U.S)	Clinical Trials (U.S. NIH)
1				91-22-5	Benzopyridine

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