Neohesperidin Details

---

Physical and Chemical properties

PUBCHEM ID	442439
CAS Registry Number
Aroma Threshold
Molecular Weight (g/mol)	610.6
Molecular Formula	C28H34O15
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	7
IUPAC Name	(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
Canonical SMILES	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O
PUBCHEM IUPAC INCHIKEY	ARGKVCXINMKCAZ-UZRWAPQLSA-N
Solubility Level	2
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA	-0.5
CACTVS TPSA	234
BBB Level	4
Absorption Level	3
EXT PPB#Prediction	False
AlogP98	-0.431
EXT CYP2D6#Prediction	False

Toxicological Information

Mouse Female FDA	Non-Carcinogen
Mouse Male FDA	Non-Carcinogen
Rat Female FDA	Non-Carcinogen
Rat Male FDA	Non-Carcinogen
Ames Prediction	Non-Mutagen
Developmental / Reproductive Toxicity	Toxic
Rat Oral LD50	2.01133
Ocular Irritancy	Mild
Hepatotoxic#Prediction	False
Effected Human Genes

Ecological Information

Aerobic Biodegradability Prediction

Degradable

Hazard(s) Identification

Physical hazards	not classified
Health hazards	None
Environmental hazards	not classified

About Table Headings

Compound Biological Activity

Serial No.	Activity Name	Details	References (PubMed)	Other details EPA (U.S)	Clinical Trials (U.S. NIH)