Bicyclo[4.1.0]-3-heptene, 2-isopropenyl-5-isopropyl-7,7-dimethyl-

Details

• Internal ID: 31dec8c8-3095-4783-860f-652e68d76d7e
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
• IUPAC Name: 7,7-dimethyl-2-propan-2-yl-5-prop-1-en-2-ylbicyclo[4.1.0]hept-3-ene
• SMILES (Canonical): CC(C)C1C=CC(C2C1C2(C)C)C(=C)C
• SMILES (Isomeric): CC(C)C1C=CC(C2C1C2(C)C)C(=C)C
• InChI: InChI=1S/C15H24/c1-9(2)11-7-8-12(10(3)4)14-13(11)15(14,5)6/h7-8,10-14H,1H2,2-6H3
• InChI Key: NOSXMNCFISXUAE-UHFFFAOYSA-N
• Popularity: 0 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: 5.20
• Atomic LogP (AlogP): 4.29
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• Bicyclo[4.1.0]-3-heptene, 2-isopropenyl-5-isopropyl-7,7-dimethyl-
• 2-Isopropenyl-5-isopropyl-7,7-dimethylbicyclo[4.1.0]hept-3-ene #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9873	98.73%
Caco-2	+	0.5660	56.60%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.7615	76.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9019	90.19%
OATP1B3 inhibitior	+	0.9387	93.87%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9607	96.07%
P-glycoprotein inhibitior	-	0.9332	93.32%
P-glycoprotein substrate	-	0.8711	87.11%
CYP3A4 substrate	-	0.5589	55.89%
CYP2C9 substrate	-	0.5973	59.73%
CYP2D6 substrate	-	0.7791	77.91%
CYP3A4 inhibition	-	0.5639	56.39%
CYP2C9 inhibition	-	0.8078	80.78%
CYP2C19 inhibition	-	0.7258	72.58%
CYP2D6 inhibition	-	0.9060	90.60%
CYP1A2 inhibition	-	0.7816	78.16%
CYP2C8 inhibition	-	0.9381	93.81%
CYP inhibitory promiscuity	-	0.6704	67.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5064	50.64%
Carcinogenicity (trinary)	Warning	0.5135	51.35%
Eye corrosion	+	0.5371	53.71%
Eye irritation	+	0.8190	81.90%
Skin irritation	+	0.7305	73.05%
Skin corrosion	-	0.9473	94.73%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4735	47.35%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	+	0.8735	87.35%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.5451	54.51%
Nephrotoxicity	+	0.4621	46.21%
Acute Oral Toxicity (c)	III	0.7922	79.22%
Estrogen receptor binding	-	0.8690	86.90%
Androgen receptor binding	-	0.8195	81.95%
Thyroid receptor binding	-	0.6942	69.42%
Glucocorticoid receptor binding	-	0.8815	88.15%
Aromatase binding	-	0.8043	80.43%
PPAR gamma	-	0.7689	76.89%
Honey bee toxicity	-	0.6245	62.45%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5782	57.82%
Fish aquatic toxicity	+	0.9791	97.91%

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	95.06%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.94%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.32%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	90.07%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.78%	85.14%
CHEMBL2996	Q05655	Protein kinase C delta	85.66%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.74%	94.45%
CHEMBL2581	P07339	Cathepsin D	83.61%	98.95%

Plants that contains it

• Mentha arvensis
• Mentha canadensis

Cross-Links

• PubChem: 535349
• NPASS: NPC98355