4,10-Dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]dec-2-ene

Details

• Internal ID: e9c4977e-a40e-45b0-9fe5-559360817775
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4,10-dimethyl-7-propan-2-yltricyclo[4.4.0.01,5]dec-2-ene
• SMILES (Canonical): CC1CCC(C2C13C2C(C=C3)C)C(C)C
• SMILES (Isomeric): CC1CCC(C2C13C2C(C=C3)C)C(C)C
• InChI: InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h7-14H,5-6H2,1-4H3
• InChI Key: DFBLVEBCAFIEDH-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: 5.00
• Atomic LogP (AlogP): 4.13
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	+	0.6743	67.43%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Lysosomes	0.7385	73.85%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.9337	93.37%
OATP1B3 inhibitior	+	0.9363	93.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9420	94.20%
P-glycoprotein inhibitior	-	0.9295	92.95%
P-glycoprotein substrate	-	0.7110	71.10%
CYP3A4 substrate	-	0.5393	53.93%
CYP2C9 substrate	-	0.7896	78.96%
CYP2D6 substrate	-	0.7417	74.17%
CYP3A4 inhibition	-	0.8674	86.74%
CYP2C9 inhibition	-	0.8275	82.75%
CYP2C19 inhibition	-	0.7344	73.44%
CYP2D6 inhibition	-	0.9207	92.07%
CYP1A2 inhibition	-	0.7689	76.89%
CYP2C8 inhibition	-	0.9552	95.52%
CYP inhibitory promiscuity	-	0.6488	64.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.4553	45.53%
Eye corrosion	-	0.9158	91.58%
Eye irritation	-	0.7690	76.90%
Skin irritation	+	0.5366	53.66%
Skin corrosion	-	0.9035	90.35%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5150	51.50%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5052	50.52%
skin sensitisation	+	0.8050	80.50%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.7103	71.03%
Acute Oral Toxicity (c)	III	0.6914	69.14%
Estrogen receptor binding	-	0.7136	71.36%
Androgen receptor binding	+	0.6253	62.53%
Thyroid receptor binding	-	0.5554	55.54%
Glucocorticoid receptor binding	-	0.6642	66.42%
Aromatase binding	-	0.8590	85.90%
PPAR gamma	-	0.7357	73.57%
Honey bee toxicity	-	0.8783	87.83%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9889	98.89%

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	93.28%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.50%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.10%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.00%	91.11%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.62%	91.38%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.36%	94.80%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.93%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.06%	97.09%
CHEMBL4444	P04070	Vitamin K-dependent protein C	80.37%	93.89%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.25%	97.23%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.00%	99.18%

Plants that contains it

• Thymus camphoratus

Cross-Links

• PubChem: 162882607
• LOTUS: LTS0178667
• wikiData: Q104977716