CSIR CIMAP AROMA | Compound Details

Beta-Caryophyllene Details

: IUPAC Name

(1R,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene

:Chemical Class

Sesquiterpene

:CAS Registry Number

87-44-5

:Description

:Fragrance Type

spice

Physical and Chemical properties

PUBCHEM ID	5281515
Molecular Weight (g/mol)	204.351
Molecular Formula	C15H24
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
IUPAC Name	(1R,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
Canonical SMILES	C=C1CC/C=C(C)CCC2C1CC2(C)C
PUBCHEM IUPAC INCHIKEY	NPNUFJAVOOONJE-GFUGXAQUSA-N
Solubility Level	2
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA	4.4
CACTVS TPSA	0
BBB Level	0
Absorption Level	1
EXT PPB#Prediction	1
AlogP98	4.753
EXT CYP2D6#Prediction	0

Toxicological Information

Mouse Female FDA	Multi-Carcinogen
Mouse Male FDA	Multi-Carcinogen
Rat Female FDA	Single-Carcinogen
Rat Male FDA	Non-Carcinogen
Ames Prediction	Non-Mutagen
Developmental / Reproductive Toxicity	Toxic
Rat Oral LD50	0.76017 g/kg_body_weight
Ocular Irritancy	Moderate
Hepatotoxic#Prediction	0
Effected Human Genes	MAPK14, TNF

Ecological Information

Aerobic Biodegradability Prediction	Degradable

Hazard(s) Identification

Physical hazards	not classified
Health hazards	Moderate
Environmental hazards	not classified

About Table Headings

Compound Biological Activity

Serial No.	Cas No	Gene Symbol	Organism	Interaction	Interaction Actions	PubMed Id
1	87-44-5
2	87-44-5
3	87-44-5

Serial No.	Activity Name	Details	References (PubMed)	Other details EPA (U.S)	Clinical Trials (U.S. NIH)
1				87-44-5	Beta-Caryophyllene

Plant Variety and Essential oils

Serial No.	Plant Name	Variety Name	Essential Oil
1	Clarysage	CIM-Chandni	Salvia sclarea CIM-Chandni essential oil
2	French basil, Indian basil, Sweet basil	CIM-Saumya	Ocimum basilicum CIM-Saumya essential oil
3	Spearmint	Arka	Mentha spicata Arka essential oil
4	Spearmint	MSS-5	Mentha spicata MSS-5 essential oil
5	Spearmint	Neera	Mentha spicata Neera essential oil
6	Spearmint	Neerkalka	Mentha spicata Neerkalka essential oil
7	Geranium		Pelargonium roseum essential oil
8	Holy Basil, Tulsi	CIM-Angana	Ocimum sanctum CIM-Angana essential oil
9	Rosemary	CIM-Hariyali	Rosmarinus officinali CIM-Hariyali essential oil
10	Lavendula angustifolia	Sher-e-Kashmir	Lavandula angustifolia sher-e-Kashmir essential oil
11	Java Cittronella	CIM-Jeeva	Cymbopogon winterianus CIM-Jeeva essential oil
12	Java Cittronella	CIMAP-Bio-13	Cymbopogon winterianus CIMAP-Bio-13 essential oil
13	Dusky		Geranium phaeum essential oil
14	Lemon grass		Cymbopogan citratus essential oil
15	Citronella		Cymbopogon nardus essential oil
16	Curry tree		Murraya koenigii essential oil
17	Holy basil		Ocimum tenuiflorum essential oil
18	Starflower		Borago officinalis essential oil
19	Pot marigold, ruddles, common marigold, garden marigold, English marigold, or Scottish marigold		Calendula officinalis essential oil
20	American wild mint		Mentha essential canadensis essential oil
21	Lemon beebalm, Lemon mint		Monarda citriodora essential oil
22	Oliveria		Oliveria decumbens essential oil
23	Garden Mint, Pudina	Ganga	Mentha Viridis essential oil
24	Menthol mint, Corn mint, Japanese mint	Gomti	Mentha arvensis Gomti essential oil
25	Menthol mint, Corn mint, Japanese mint	CIM-Kranti	Mentha arvensis CIM-Kranti essential oil
26	Menthol mint, Corn mint, Japanese mint	CIM-Saryu	Mentha arvensis CIM-Saryu essential oil
27	Menthol mint, Corn mint, Japanese mint	Damroo	Mentha arvensis Damroo essential oil
28	Menthol mint, Corn mint, Japanese mint	Himalaya	Mentha arvensis Himalaya essential oil
29	Sweet wormwood, Quinghao	CIM-Arogya	Artemisia annua CIM-Arogya essential oil
30	Sweet wormwood, Quinghao	Jeevanraksha	Artemisia annua Jeevanraksha essential oil
31	Menthol mint, Corn mint, Japanese mint	Kalka	Mentha arvensis Kalka essential oil
32	Menthol mint, Corn mint, Japanese mint	Kosi	Mentha arvensis Kosi essential oil
33	Menthol mint, Corn mint, Japanese mint	Kushal	Mentha arvensis Kushal essential oil
34	Menthol mint, Corn mint, Japanese mint	MAS-1	Mentha arvensis MAS-1 essential oil
35	Menthol mint, Corn mint, Japanese mint	Saksham	Mentha arvensis Saksham essential oil
36	Menthol mint, Corn mint, Japanese mint	Sambhav	Mentha arvensis Sambhav essential oil
37	Peppermint	CIM-Madhuras	Mentha piperita CIm-Madhuras essential oil
38	Peppermint	CIM-Indus	Mentha piperita CIM-Indus essential oil
39	Peppermint	CIMAP-Patra	Mentha piperita CIMAP-Patra essential oil
40	Peppermint	Pranjal	Mentha piperita Pranjal essential oil
41	Peppermint	Tushar	Mentha piperita Tushar essential oil
42	Bay		Pimenta Racemosa essential oil
43	Java Cittronella	Mandakni	Cymbopogon winterianus Mandakni essential oil
44	Java Cittronella	Manjari	Cymbopogon winterianus Manjari essential oil
45	Lemongrass	GRL-1	Cymbopogon flexuosus GRL-1 essential oil
46	Lemongrass	Krishna	Cymbopogon flexuosus krishna essential oil
47	Lemongrass	Praman	Cymbopogon flexuosus praman essential oil
48	Java Cittronella	Medini	Cymbopogon winterianus Medni essential oil
49	Water dropwort		Oenanthe crocata essential oil
50	Water dropwort		Oenanthe crocata essential oil
51	Tegetes	Vanphool	Tagetes minuta Vanphool essential oil
52	Sweet flag, Vach, Bhoja	CIM-Balya	Acorus calamus CIM-Balya essential oil
53	Kuth		Saussurea lappa essential oil
54	American pepper		Schinus molle essential oil
55	Oregano		Origanum vulgare essential oil
56	Blackcurrant		Ribes nigrum essential oil
57	Southern magnolia		Magnolia grandiflora essential oil
58	Clove basil, African basil		Ocimum gratissimum essential oil
59	Broadleaved lavender, spike lavender or Portuguese lavender		Lavandula latifolia essential oil
60	Bay laurel, Sweet bay, Bay tree		Laurus nobilis essential oil
61	Cananga tree or Ylang-ylang		Cananga odorata essential oil
62	Hyssopus		Hyssopus officinalis essential oil
63	Frangipani		Plumeria obtusa essential oil
64	Frangipani		Plumeria obtusa essential oil
65	Bulgarian fir		Abies borisii-regis essential oil
66	Abies cephalonica		Abies cephalonica essential oil
67	Shampoo ginger. Bitter ginger		Zingiber zerumbet essential oil
68	sweet yarrow		Achillea ageratum essential oil
69	Aframomum stipulatum		Aframomum stipulatum
70	Goatweed		Ageratum conyzoides essential oil
71	Golden trumpet		Allamanda cathartica essential oil
72	Lemon verbena		Aloysia citrodora essential oil
73	Shell ginger		Alpinia zerumbet essential oil
74	Amyris elimifera		Amyris elimifera essential oil
75	Cashew tree		Anacardium occidentale essential oil
76	Cashew tree		Anacardium occidentale essential oil
77	Anaphalis contorta		Anaphalis contorta essential oil
78	Dill		Anethum graveolens essential oil
79	Sitafal		Annona cherimola essential oil
80	Sitafal		Annona cherimola essential oil
81	Sitafal		Annona cherimola essential oil
82	Custard apple		Annona reticulata essential oil
83	Bauhinia ungulata		Bauhinia ungulata essential oil
84	Bauhinia ungulata		Bauhinia ungulata essential oil
85	Bauhinia ungulata		Bauhinia ungulata essential oil
86	Jamun		Syzygium cordatum essential oil
87	Bluebeard		Caryopteris odorata essential oil
88	Amarbela		Cassytha filiformis essential oil
89	Star Thistle Honey		Centaurea calcitrapa essential oil
90	Star Thistle Honey		Centaurea calcitrapa essential oil
91	Bramhi		Centella asiatica essential oil
92	Bramhi		Centella asiatica essential oil
93	Centratherum punctatum		Centratherum punctatum essential oil
94	Centratherum punctatum		Centratherum punctatum essential oil
95	Chaerophyllum villosum		Chaerophyllum villosum essential oil
96	Chaerophyllum villosum		Chaerophyllum villosum essential oil
97	Chikras		Chukrasia tabularis essential oil
98	Wild basil		Clinopodium vulgare essential oil
99	Coriandrum Sativum		Coriandrum sativum essential oil
100	Coriandrum Sativum		Coriandrum sativum essential oil
101	Fireweed		Crassocephalum crepidioides essential oil
102	Fireweed		Crassocephalum crepidioides essential oil
103	Courbaril		Hymenaea courbaril essential oil
104	Wild carrot		Daucus carota ssp. carota essential oil
105	Elsholtzia blanda		Elsholtzia blanda essential oil
106	Vietnamese Balm		Elsholtzia ciliata essential oil
107	Satureja hortensis		Satureja hortensis essential oil
108	White horehound		Marrubium vulgare essential oil
109	Hibiscus surattensis		Hibiscus surattensis essential oil
110	Pitanga		Eugenia uniflora essential oil

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