Xanthinin Details

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Physical and Chemical properties

PUBCHEM ID	160533
CAS Registry Number	0.0
Aroma Threshold	0.0
Molecular Weight (g/mol)	306.4
Molecular Formula	C17H22O5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
IUPAC Name	[1-(7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl)-3-oxobutyl] acetate
Canonical SMILES	CC1CC2C(CC=C1C(CC(=O)C)OC(=O)C)C(=C)C(=O)O2
PUBCHEM IUPAC INCHIKEY	DPSCQKGSAHTWSP-UHFFFAOYSA-N
Solubility Level	3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA	1.4
CACTVS TPSA	69.7 Ų
BBB Level	3
Absorption Level	0
EXT PPB#Prediction	TRUE
AlogP98	1.915
EXT CYP2D6#Prediction	FALSE

Toxicological Information

Mouse Female FDA	Non-Carcinogen
Mouse Male FDA	Multi-Carcinogen
Rat Female FDA	Single-Carcinogen
Rat Male FDA	Single-Carcinogen
Ames Prediction	Non-Mutagen
Developmental / Reproductive Toxicity	Non-Toxic
Rat Oral LD50	1.82585 g/kg_body_weight
Ocular Irritancy	Mild
Hepatotoxic#Prediction	FALSE
Effected Human Genes

Ecological Information

Aerobic Biodegradability Prediction

Degradable

Hazard(s) Identification

Physical hazards	not classified
Health hazards	Mild
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)

Plant Variety and Essential oils

Serial No.	Plant Name	Variety Name	Essential Oil	Compound Percentage
1	Xanthium strumarium		Xanthium strumarium essential oil