Cloven

Details

• Internal ID: db3bbcbc-c410-459d-b825-8a030830868a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,5S,8R)-4,4,8-trimethyltricyclo[6.3.1.01,5]dodec-2-ene
• SMILES (Canonical): CC1(C=CC23C1CCC(C2)(CCC3)C)C
• SMILES (Isomeric): C[C@]12CCC[C@@]3(C1)C=CC([C@@H]3CC2)(C)C
• InChI: InChI=1S/C15H24/c1-13(2)9-10-15-7-4-6-14(3,11-15)8-5-12(13)15/h9-10,12H,4-8,11H2,1-3H3/t12-,14+,15-/m0/s1
• InChI Key: MKZIRHIVARSBHI-CFVMTHIKSA-N
• Popularity: 218 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: 5.80
• Atomic LogP (AlogP): 4.56
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• CLOVENE
• 469-92-1
• 3a,7-Methano-3aH-cyclopentacyclooctene,1,4,5,6,7,8,9,9a-octahydro-1,1,7-trimethyl-,(3aR,7R,9aS)-
• (-)-Clovene
• (+)-clovene
• Q24844176

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.9050	90.50%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Lysosomes	0.6869	68.69%
OATP2B1 inhibitior	-	0.8476	84.76%
OATP1B1 inhibitior	+	0.9287	92.87%
OATP1B3 inhibitior	+	0.9467	94.67%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8064	80.64%
P-glycoprotein inhibitior	-	0.9448	94.48%
P-glycoprotein substrate	-	0.9415	94.15%
CYP3A4 substrate	-	0.5079	50.79%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.7660	76.60%
CYP3A4 inhibition	-	0.9165	91.65%
CYP2C9 inhibition	-	0.8133	81.33%
CYP2C19 inhibition	-	0.7060	70.60%
CYP2D6 inhibition	-	0.9521	95.21%
CYP1A2 inhibition	-	0.8585	85.85%
CYP2C8 inhibition	-	0.8936	89.36%
CYP inhibitory promiscuity	-	0.7031	70.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.4888	48.88%
Eye corrosion	-	0.8714	87.14%
Eye irritation	+	0.7431	74.31%
Skin irritation	-	0.6215	62.15%
Skin corrosion	-	0.9512	95.12%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4410	44.10%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5219	52.19%
skin sensitisation	+	0.8441	84.41%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6452	64.52%
Acute Oral Toxicity (c)	III	0.6719	67.19%
Estrogen receptor binding	-	0.8170	81.70%
Androgen receptor binding	-	0.5758	57.58%
Thyroid receptor binding	-	0.5924	59.24%
Glucocorticoid receptor binding	-	0.7995	79.95%
Aromatase binding	-	0.7722	77.22%
PPAR gamma	-	0.8615	86.15%
Honey bee toxicity	-	0.8990	89.90%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
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	95.78%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.88%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.56%	82.69%
CHEMBL259	P32245	Melanocortin receptor 4	87.21%	95.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.89%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.36%	96.09%
CHEMBL3012	Q13946	Phosphodiesterase 7A	85.26%	99.29%
CHEMBL1937	Q92769	Histone deacetylase 2	84.75%	94.75%
CHEMBL4072	P07858	Cathepsin B	84.07%	93.67%
CHEMBL238	Q01959	Dopamine transporter	83.91%	95.88%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.06%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.69%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.44%	95.89%

Plants that contains it

• Anchusa officinalis
• Arctium lappa
• Ligularia dentata
• Pulicaria arabica
• Schisandra chinensis

Cross-Links

• PubChem: 11229486
• NPASS: NPC21144
• LOTUS: LTS0006902
• wikiData: Q24844176