(1R,2S,7R,8S,10S)-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-ol

Details

• Internal ID: 2a30f331-34f7-4a10-8c7e-eaa98c1080ca
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (1R,2S,7R,8S,10S)-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-ol
• SMILES (Canonical): CC1(CCCC2(C3C1C2C(=C)C(C3)O)C)C
• SMILES (Isomeric): C[C@]12CCCC([C@@H]3[C@H]1C[C@@H](C(=C)[C@H]23)O)(C)C
• InChI: InChI=1S/C15H24O/c1-9-11(16)8-10-13-12(9)15(10,4)7-5-6-14(13,2)3/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13-,15+/m1/s1
• InChI Key: WAOFYFVAVCDGBJ-KDBYPZKRSA-N
• Popularity: 1 reference 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: 3.60
• Atomic LogP (AlogP): 3.39
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.6823	68.23%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.6024	60.24%
OATP2B1 inhibitior	-	0.8491	84.91%
OATP1B1 inhibitior	+	0.8597	85.97%
OATP1B3 inhibitior	+	0.7930	79.30%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9257	92.57%
P-glycoprotein inhibitior	-	0.9313	93.13%
P-glycoprotein substrate	-	0.8674	86.74%
CYP3A4 substrate	+	0.5592	55.92%
CYP2C9 substrate	-	0.6165	61.65%
CYP2D6 substrate	-	0.7040	70.40%
CYP3A4 inhibition	-	0.7381	73.81%
CYP2C9 inhibition	-	0.7874	78.74%
CYP2C19 inhibition	-	0.7290	72.90%
CYP2D6 inhibition	-	0.9357	93.57%
CYP1A2 inhibition	-	0.7803	78.03%
CYP2C8 inhibition	-	0.7453	74.53%
CYP inhibitory promiscuity	-	0.8776	87.76%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5967	59.67%
Eye corrosion	-	0.9812	98.12%
Eye irritation	+	0.7098	70.98%
Skin irritation	+	0.6028	60.28%
Skin corrosion	-	0.9456	94.56%
Ames mutagenesis	-	0.7351	73.51%
Human Ether-a-go-go-Related Gene inhibition	-	0.6050	60.50%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5328	53.28%
skin sensitisation	+	0.6348	63.48%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.5643	56.43%
Acute Oral Toxicity (c)	III	0.4075	40.75%
Estrogen receptor binding	-	0.7034	70.34%
Androgen receptor binding	+	0.5911	59.11%
Thyroid receptor binding	-	0.5675	56.75%
Glucocorticoid receptor binding	+	0.5955	59.55%
Aromatase binding	-	0.7322	73.22%
PPAR gamma	-	0.8089	80.89%
Honey bee toxicity	-	0.8382	83.82%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9915	99.15%

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	92.70%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.33%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	90.24%	94.75%
CHEMBL1951	P21397	Monoamine oxidase A	89.18%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.16%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.61%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.88%	92.94%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.42%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.22%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.43%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	85.42%	90.17%
CHEMBL1871	P10275	Androgen Receptor	83.00%	96.43%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	82.63%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.69%	95.89%

Plants that contains it

• Marsupella emarginata

Cross-Links

• PubChem: 162931289
• LOTUS: LTS0068094
• wikiData: Q105300351