Nootkatone Details

---

Physical and Chemical properties

PUBCHEM ID	1268142
CAS Registry Number	0.0
Aroma Threshold	0.0
Molecular Weight (g/mol)	218.33
Molecular Formula	" C15H22O"
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
IUPAC Name	(4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Canonical SMILES	C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C
PUBCHEM IUPAC INCHIKEY	WTOYNNBCKUYIKC-JMSVASOKSA-N
Solubility Level	2
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA	3.9
CACTVS TPSA	" 17.1 Ų"
BBB Level	0
Absorption Level	0
EXT PPB#Prediction	TRUE
AlogP98	3.751
EXT CYP2D6#Prediction	FALSE

Toxicological Information

Mouse Female FDA	Single-Carcinogen
Mouse Male FDA	Multi-Carcinogen
Rat Female FDA	Single-Carcinogen
Rat Male FDA	Multi-Carcinogen
Ames Prediction	Non-Mutagen
Developmental / Reproductive Toxicity	Toxic
Rat Oral LD50	1.02032 g/kg_body_weight
Ocular Irritancy	None
Hepatotoxic#Prediction	FALSE
Effected Human Genes

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.	Activity Name	Details	References (PubMed)	Other details EPA (U.S)	Clinical Trials (U.S. NIH)
1	Anti-bacterial	33	35156582		Nootkatone
2	Anti-inflammatory	15	35156582		Nootkatone
3	Anti-Cancer	2	35156582		Nootkatone
4	Neuroprotective		35156582		Nootkatone
5	Hepatoprotective		35156582		Nootkatone
6	Cardioprotective		35156582		Nootkatone

Plant Variety and Essential oils

Serial No.	Plant Name	Variety Name	Essential Oil	Compound Percentage
1	Java grass		Cyperus rotundus