AromaDb: A Database of Plant's Aroma Molecules

beta-himachalene Details

: IUPAC Name
(4aR)-3,5,5,9-tetramethyl-1,2,4a,6,7,8-hexahydrobenzo[7]annulene
:Chemical Class
Sesquiterpene
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID 11586487
Molecular Weight (g/mol) 204.35
Molecular Formula C15H24
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 0
Rotatable Bond Count 0
IUPAC Name (4aR)-3,5,5,9-tetramethyl-1,2,4a,6,7,8-hexahydrobenzo[7]annulene
Canonical SMILES CC1=CC2C(=C(CCCC2(C)C)C)CC1
PUBCHEM IUPAC INCHIKEY LCOSCMLXPAQCLQ-AWEZNQCLSA-N
Solubility Level
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA 4
CACTVS TPSA 0
BBB Level 0
Absorption Level 1
EXT PPB#Prediction 1
AlogP98 4.893
EXT CYP2D6#Prediction 0

Toxicological Information

Mouse Female FDA Multi-Carcinogen
Mouse Male FDA Multi-Carcinogen
Rat Female FDA Single-Carcinogen
Rat Male FDA Multi-Carcinogen
Ames Prediction Non-Mutagen
Developmental / Reproductive Toxicity
Rat Oral LD50 1.53105 g/kg_body_weight
Ocular Irritancy None
Hepatotoxic#Prediction 0
Effected Human Genes

Ecological Information

Aerobic Biodegradability Prediction Degradable

Hazard(s) Identification

Physical hazards not classified
Health hazards
Environmental hazards not classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteractionInteraction Actions PubMed Id
1
2
3
Serial No. Activity Name DetailsReferences (PubMed)Other details EPA (U.S) Clinical Trials (U.S. NIH)
1Anti-bacterial33 https://hal.science/hal-03241258 beta-himachalene

Compound Image


2D Structure

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