Bicyclo[5.2.0]nonane, 2-methylene-4,8,8-trimethyl-4-vinyl-

Details

• Internal ID: 9802a7cd-4721-412f-9e53-316fe778d0f4
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
• IUPAC Name: 4-ethenyl-4,8,8-trimethyl-2-methylidenebicyclo[5.2.0]nonane
• SMILES (Canonical): CC1(CC2C1CCC(CC2=C)(C)C=C)C
• SMILES (Isomeric): CC1(CC2C1CCC(CC2=C)(C)C=C)C
• InChI: InChI=1S/C15H24/c1-6-15(5)8-7-13-12(11(2)9-15)10-14(13,3)4/h6,12-13H,1-2,7-10H2,3-5H3
• InChI Key: FITHEODIIYWPLM-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄
• Molecular Weight: 204.35 g/mol
• Exact Mass: 204.187800766 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.58
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 2-methylene-4,8,8-trimethyl-4-vinyl-bicyclo[5.2.0]nonane
• 4,8,8-Trimethyl-2-methylene-4-vinylbicyclo[5.2.0]nonane #
• Bicyclo[5.2.0]nonane, 2-methylene-4,8,8-trimethyl-4-vinyl-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9870	98.70%
Caco-2	+	0.7292	72.92%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Lysosomes	0.7043	70.43%
OATP2B1 inhibitior	-	0.8428	84.28%
OATP1B1 inhibitior	+	0.8691	86.91%
OATP1B3 inhibitior	+	0.9492	94.92%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8396	83.96%
P-glycoprotein inhibitior	-	0.9278	92.78%
P-glycoprotein substrate	-	0.9402	94.02%
CYP3A4 substrate	+	0.5884	58.84%
CYP2C9 substrate	-	0.7731	77.31%
CYP2D6 substrate	-	0.7252	72.52%
CYP3A4 inhibition	-	0.8840	88.40%
CYP2C9 inhibition	-	0.6349	63.49%
CYP2C19 inhibition	-	0.6309	63.09%
CYP2D6 inhibition	-	0.9200	92.00%
CYP1A2 inhibition	-	0.6616	66.16%
CYP2C8 inhibition	-	0.7073	70.73%
CYP inhibitory promiscuity	-	0.8563	85.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6600	66.00%
Carcinogenicity (trinary)	Non-required	0.4617	46.17%
Eye corrosion	-	0.8704	87.04%
Eye irritation	+	0.7783	77.83%
Skin irritation	+	0.6344	63.44%
Skin corrosion	-	0.9694	96.94%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6649	66.49%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5089	50.89%
skin sensitisation	+	0.7689	76.89%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.7778	77.78%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.5926	59.26%
Acute Oral Toxicity (c)	III	0.8442	84.42%
Estrogen receptor binding	-	0.8362	83.62%
Androgen receptor binding	-	0.5374	53.74%
Thyroid receptor binding	-	0.7957	79.57%
Glucocorticoid receptor binding	-	0.6114	61.14%
Aromatase binding	-	0.6860	68.60%
PPAR gamma	-	0.7772	77.72%
Honey bee toxicity	-	0.7816	78.16%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.7800	78.00%
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
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.22%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.16%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	89.78%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.67%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.69%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.34%	97.09%
CHEMBL259	P32245	Melanocortin receptor 4	83.86%	95.38%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.72%	91.03%
CHEMBL1871	P10275	Androgen Receptor	83.65%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.03%	95.89%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.03%	94.78%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.90%	94.45%

Plants that contains it

• Cymbopogon schoenanthus

Cross-Links

• PubChem: 564746
• LOTUS: LTS0166013
• wikiData: Q104995860