gamma-Vetivenene

Details

• Internal ID: 94466581-c153-4e74-9146-e6b8ebdcf243
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: 1,8a-dimethyl-7-prop-1-en-2-yl-2,3,4,6-tetrahydro-1H-naphthalene
• SMILES (Canonical): CC1CCCC2=CCC(=CC12C)C(=C)C
• SMILES (Isomeric): CC1CCCC2=CCC(=CC12C)C(=C)C
• InChI: InChI=1S/C15H22/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9-10,12H,1,5-8H2,2-4H3
• InChI Key: WHNNPKNATREGBK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂
• Molecular Weight: 202.33 g/mol
• Exact Mass: 202.172150702 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.65
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 6,9,11-Eremophilatriene
• WHNNPKNATREGBK-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	+	0.9624	96.24%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Lysosomes	0.7353	73.53%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.9127	91.27%
OATP1B3 inhibitior	+	0.8581	85.81%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8430	84.30%
P-glycoprotein inhibitior	-	0.9528	95.28%
P-glycoprotein substrate	-	0.8540	85.40%
CYP3A4 substrate	+	0.5244	52.44%
CYP2C9 substrate	-	0.7985	79.85%
CYP2D6 substrate	-	0.7625	76.25%
CYP3A4 inhibition	-	0.7864	78.64%
CYP2C9 inhibition	-	0.6915	69.15%
CYP2C19 inhibition	-	0.5906	59.06%
CYP2D6 inhibition	-	0.9327	93.27%
CYP1A2 inhibition	-	0.7810	78.10%
CYP2C8 inhibition	-	0.7388	73.88%
CYP inhibitory promiscuity	-	0.5706	57.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.4601	46.01%
Eye corrosion	-	0.9524	95.24%
Eye irritation	-	0.4855	48.55%
Skin irritation	-	0.6639	66.39%
Skin corrosion	-	0.9633	96.33%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7214	72.14%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5039	50.39%
skin sensitisation	+	0.7720	77.20%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.5166	51.66%
Acute Oral Toxicity (c)	III	0.7804	78.04%
Estrogen receptor binding	-	0.8783	87.83%
Androgen receptor binding	-	0.6124	61.24%
Thyroid receptor binding	-	0.7119	71.19%
Glucocorticoid receptor binding	-	0.7349	73.49%
Aromatase binding	-	0.5717	57.17%
PPAR gamma	-	0.8039	80.39%
Honey bee toxicity	-	0.9440	94.40%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.19%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.42%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.21%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.51%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	87.36%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.85%	95.89%
CHEMBL2581	P07339	Cathepsin D	85.76%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.72%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.33%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.22%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.09%	82.69%

Plants that contains it

• Pinellia ternata

Cross-Links

• PubChem: 71436685
• NPASS: NPC207714