[(1R,2S,7R,8S)-2,6,6-trimethyl-9-tricyclo[5.4.0.02,8]undec-9-enyl]methanol

Details

• Internal ID: 778321ae-2f76-4e75-a550-e09354f58e0d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(1R,2S,7R,8S)-2,6,6-trimethyl-9-tricyclo[5.4.0.02,8]undec-9-enyl]methanol
• SMILES (Canonical): CC1(CCCC2(C3C1C2C(=CC3)CO)C)C
• SMILES (Isomeric): C[C@]12CCCC([C@@H]3[C@H]1CC=C([C@H]23)CO)(C)C
• InChI: InChI=1S/C15H24O/c1-14(2)7-4-8-15(3)11-6-5-10(9-16)12(15)13(11)14/h5,11-13,16H,4,6-9H2,1-3H3/t11-,12+,13-,15+/m1/s1
• InChI Key: HKKXAOUJPSHXPX-COMQUAJESA-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: 3.40
• Atomic LogP (AlogP): 3.39
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9898	98.98%
Caco-2	+	0.8483	84.83%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.7463	74.63%
OATP2B1 inhibitior	-	0.8467	84.67%
OATP1B1 inhibitior	+	0.8497	84.97%
OATP1B3 inhibitior	+	0.8656	86.56%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9129	91.29%
P-glycoprotein inhibitior	-	0.9481	94.81%
P-glycoprotein substrate	-	0.8888	88.88%
CYP3A4 substrate	+	0.5175	51.75%
CYP2C9 substrate	-	0.7664	76.64%
CYP2D6 substrate	-	0.7388	73.88%
CYP3A4 inhibition	-	0.8432	84.32%
CYP2C9 inhibition	-	0.5831	58.31%
CYP2C19 inhibition	-	0.5910	59.10%
CYP2D6 inhibition	-	0.8752	87.52%
CYP1A2 inhibition	-	0.8005	80.05%
CYP2C8 inhibition	-	0.7452	74.52%
CYP inhibitory promiscuity	-	0.6306	63.06%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6336	63.36%
Eye corrosion	-	0.9571	95.71%
Eye irritation	+	0.5602	56.02%
Skin irritation	-	0.6152	61.52%
Skin corrosion	-	0.9484	94.84%
Ames mutagenesis	-	0.7237	72.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4122	41.22%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5702	57.02%
skin sensitisation	+	0.6379	63.79%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6890	68.90%
Acute Oral Toxicity (c)	III	0.7429	74.29%
Estrogen receptor binding	-	0.8112	81.12%
Androgen receptor binding	+	0.5950	59.50%
Thyroid receptor binding	-	0.6353	63.53%
Glucocorticoid receptor binding	-	0.6318	63.18%
Aromatase binding	-	0.7997	79.97%
PPAR gamma	-	0.8532	85.32%
Honey bee toxicity	-	0.9395	93.95%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9916	99.16%

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	97.50%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.40%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.84%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.81%	93.99%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	86.74%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.51%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.14%	97.09%
CHEMBL2581	P07339	Cathepsin D	83.23%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.33%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.26%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	80.17%	94.75%

Plants that contains it

• Juniperus chinensis

Cross-Links

• PubChem: 15275826
• LOTUS: LTS0064443
• wikiData: Q105029716