6-(Hydroxymethyl)-2,6,9-trimethyltricyclo[5.4.0.02,9]undecane-8,11-diol

Details

• Internal ID: 82de2dc3-7432-464c-be40-a6740ca2f4a5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 6-(hydroxymethyl)-2,6,9-trimethyltricyclo[5.4.0.02,9]undecane-8,11-diol
• InChI: InChI=1S/C15H26O3/c1-13(8-16)5-4-6-14(2)10-9(17)7-15(14,3)12(18)11(10)13/h9-12,16-18H,4-8H2,1-3H3
• InChI Key: OLWYTMKUCGVHCZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.55
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	+	0.5508	55.08%
Blood Brain Barrier	+	0.6385	63.85%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.5090	50.90%
OATP2B1 inhibitior	-	0.8496	84.96%
OATP1B1 inhibitior	+	0.8687	86.87%
OATP1B3 inhibitior	+	0.9517	95.17%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7186	71.86%
BSEP inhibitior	-	0.9178	91.78%
P-glycoprotein inhibitior	-	0.9544	95.44%
P-glycoprotein substrate	-	0.8166	81.66%
CYP3A4 substrate	-	0.5510	55.10%
CYP2C9 substrate	-	0.6248	62.48%
CYP2D6 substrate	-	0.6942	69.42%
CYP3A4 inhibition	-	0.8091	80.91%
CYP2C9 inhibition	-	0.7241	72.41%
CYP2C19 inhibition	-	0.9154	91.54%
CYP2D6 inhibition	-	0.9607	96.07%
CYP1A2 inhibition	-	0.6658	66.58%
CYP2C8 inhibition	-	0.8891	88.91%
CYP inhibitory promiscuity	-	0.9171	91.71%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.7142	71.42%
Eye corrosion	-	0.9866	98.66%
Eye irritation	+	0.5317	53.17%
Skin irritation	-	0.6253	62.53%
Skin corrosion	-	0.9636	96.36%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5754	57.54%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5636	56.36%
skin sensitisation	-	0.7579	75.79%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.8714	87.14%
Acute Oral Toxicity (c)	III	0.7349	73.49%
Estrogen receptor binding	-	0.4763	47.63%
Androgen receptor binding	+	0.5939	59.39%
Thyroid receptor binding	-	0.6030	60.30%
Glucocorticoid receptor binding	-	0.5675	56.75%
Aromatase binding	+	0.5328	53.28%
PPAR gamma	-	0.8293	82.93%
Honey bee toxicity	-	0.9522	95.22%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8404	84.04%

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	96.27%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.47%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.93%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.01%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.63%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.97%	95.50%
CHEMBL2581	P07339	Cathepsin D	82.82%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.78%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	82.74%	97.79%
CHEMBL221	P23219	Cyclooxygenase-1	81.78%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	81.07%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.02%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.94%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.42%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74124611
• LOTUS: LTS0069540
• wikiData: Q104193498