[(1R,5R,6R,7R,10R)-10-methyl-7-propan-2-yl-3-tricyclo[4.4.0.01,5]dec-3-enyl]methanol

Details

• Internal ID: a801ffd4-a920-4f14-a2f1-87324abee50a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: [(1R,5R,6R,7R,10R)-10-methyl-7-propan-2-yl-3-tricyclo[4.4.0.01,5]dec-3-enyl]methanol
• SMILES (Canonical): CC1CCC(C2C13C2C=C(C3)CO)C(C)C
• SMILES (Isomeric): C[C@@H]1CC[C@@H]([C@H]2[C@]13[C@@H]2C=C(C3)CO)C(C)C
• InChI: InChI=1S/C15H24O/c1-9(2)12-5-4-10(3)15-7-11(8-16)6-13(15)14(12)15/h6,9-10,12-14,16H,4-5,7-8H2,1-3H3/t10-,12-,13-,14-,15+/m1/s1
• InChI Key: FETRHPNVBWGLFA-GZENYHORSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O
• Molecular Weight: 220.35 g/mol
• Exact Mass: 220.182715385 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.24
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9953	99.53%
Caco-2	+	0.8427	84.27%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Lysosomes	0.7197	71.97%
OATP2B1 inhibitior	-	0.8540	85.40%
OATP1B1 inhibitior	+	0.9087	90.87%
OATP1B3 inhibitior	+	0.8589	85.89%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9584	95.84%
P-glycoprotein inhibitior	-	0.9392	93.92%
P-glycoprotein substrate	-	0.6475	64.75%
CYP3A4 substrate	-	0.5396	53.96%
CYP2C9 substrate	-	0.6015	60.15%
CYP2D6 substrate	-	0.7352	73.52%
CYP3A4 inhibition	-	0.8431	84.31%
CYP2C9 inhibition	-	0.5695	56.95%
CYP2C19 inhibition	-	0.6656	66.56%
CYP2D6 inhibition	-	0.8787	87.87%
CYP1A2 inhibition	-	0.7915	79.15%
CYP2C8 inhibition	-	0.9214	92.14%
CYP inhibitory promiscuity	-	0.5834	58.34%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6337	63.37%
Eye corrosion	-	0.9655	96.55%
Eye irritation	-	0.6863	68.63%
Skin irritation	-	0.7311	73.11%
Skin corrosion	-	0.9553	95.53%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6287	62.87%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5358	53.58%
skin sensitisation	+	0.6250	62.50%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6784	67.84%
Acute Oral Toxicity (c)	III	0.6933	69.33%
Estrogen receptor binding	-	0.6302	63.02%
Androgen receptor binding	+	0.5317	53.17%
Thyroid receptor binding	+	0.6464	64.64%
Glucocorticoid receptor binding	+	0.5842	58.42%
Aromatase binding	-	0.7477	74.77%
PPAR gamma	-	0.7604	76.04%
Honey bee toxicity	-	0.9423	94.23%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9927	99.27%

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	96.67%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.43%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.06%	97.25%
CHEMBL2581	P07339	Cathepsin D	85.69%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.34%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.98%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	81.49%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.41%	100.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.35%	89.62%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.95%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.39%	86.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.17%	97.09%

Plants that contains it

• Schisandra chinensis

Cross-Links

• PubChem: 163019916
• LOTUS: LTS0101976
• wikiData: Q104994187