6-(Hydroxymethyl)-2,6,9-trimethyltricyclo[5.4.0.02,9]undecan-8-ol

Details

• Internal ID: 3e18f8ce-a95f-4a05-9fb2-30ae8ddaf2a8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 6-(hydroxymethyl)-2,6,9-trimethyltricyclo[5.4.0.02,9]undecan-8-ol
• InChI: InChI=1S/C15H26O2/c1-13(9-16)6-4-7-14(2)10-5-8-15(14,3)12(17)11(10)13/h10-12,16-17H,4-9H2,1-3H3
• InChI Key: GJIFFFJEPUFSMW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.58
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9918	99.18%
Caco-2	+	0.7153	71.53%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Lysosomes	0.5641	56.41%
OATP2B1 inhibitior	-	0.8491	84.91%
OATP1B1 inhibitior	+	0.8308	83.08%
OATP1B3 inhibitior	+	0.8922	89.22%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8294	82.94%
P-glycoprotein inhibitior	-	0.9590	95.90%
P-glycoprotein substrate	-	0.8836	88.36%
CYP3A4 substrate	+	0.5077	50.77%
CYP2C9 substrate	-	0.6248	62.48%
CYP2D6 substrate	-	0.6942	69.42%
CYP3A4 inhibition	-	0.7831	78.31%
CYP2C9 inhibition	-	0.6191	61.91%
CYP2C19 inhibition	-	0.8007	80.07%
CYP2D6 inhibition	-	0.9360	93.60%
CYP1A2 inhibition	+	0.6027	60.27%
CYP2C8 inhibition	-	0.7562	75.62%
CYP inhibitory promiscuity	-	0.8242	82.42%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6861	68.61%
Eye corrosion	-	0.9626	96.26%
Eye irritation	+	0.7367	73.67%
Skin irritation	-	0.7247	72.47%
Skin corrosion	-	0.9620	96.20%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5249	52.49%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.6424	64.24%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6920	69.20%
Acute Oral Toxicity (c)	III	0.7458	74.58%
Estrogen receptor binding	+	0.5604	56.04%
Androgen receptor binding	+	0.6371	63.71%
Thyroid receptor binding	-	0.6205	62.05%
Glucocorticoid receptor binding	-	0.5398	53.98%
Aromatase binding	-	0.5159	51.59%
PPAR gamma	-	0.7826	78.26%
Honey bee toxicity	-	0.9470	94.70%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9229	92.29%

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	95.88%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.03%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.41%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.78%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	87.76%	97.79%
CHEMBL2581	P07339	Cathepsin D	87.53%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.10%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.99%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	86.62%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.53%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.84%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.56%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73799266
• LOTUS: LTS0148264
• wikiData: Q77369037