2,9-Dimethyltricyclo[5.4.0.02,9]undecane-8,11-diol

Details

• Internal ID: c4a0beff-8399-4a01-a266-830d73b4b611
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 2,9-dimethyltricyclo[5.4.0.02,9]undecane-8,11-diol
• SMILES (Canonical): CC12CCCCC3C1C(CC2(C3O)C)O
• SMILES (Isomeric): CC12CCCCC3C1C(CC2(C3O)C)O
• InChI: InChI=1S/C13H22O2/c1-12-6-4-3-5-8-10(12)9(14)7-13(12,2)11(8)15/h8-11,14-15H,3-7H2,1-2H3
• InChI Key: WQIJSJSXRXMCOL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₂
• Molecular Weight: 210.31 g/mol
• Exact Mass: 210.161979940 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 1.94
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.7078	70.78%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Lysosomes	0.5436	54.36%
OATP2B1 inhibitior	-	0.8468	84.68%
OATP1B1 inhibitior	+	0.9250	92.50%
OATP1B3 inhibitior	+	0.9689	96.89%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8874	88.74%
P-glycoprotein inhibitior	-	0.9694	96.94%
P-glycoprotein substrate	-	0.9292	92.92%
CYP3A4 substrate	+	0.5355	53.55%
CYP2C9 substrate	-	0.5774	57.74%
CYP2D6 substrate	-	0.6695	66.95%
CYP3A4 inhibition	-	0.9029	90.29%
CYP2C9 inhibition	-	0.8857	88.57%
CYP2C19 inhibition	-	0.8988	89.88%
CYP2D6 inhibition	-	0.9624	96.24%
CYP1A2 inhibition	+	0.7031	70.31%
CYP2C8 inhibition	-	0.9305	93.05%
CYP inhibitory promiscuity	-	0.9471	94.71%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.5624	56.24%
Eye corrosion	-	0.9697	96.97%
Eye irritation	-	0.5000	50.00%
Skin irritation	+	0.6226	62.26%
Skin corrosion	-	0.8928	89.28%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6589	65.89%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5824	58.24%
skin sensitisation	-	0.5282	52.82%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7006	70.06%
Acute Oral Toxicity (c)	III	0.8157	81.57%
Estrogen receptor binding	-	0.6205	62.05%
Androgen receptor binding	+	0.6851	68.51%
Thyroid receptor binding	-	0.6982	69.82%
Glucocorticoid receptor binding	-	0.6869	68.69%
Aromatase binding	-	0.6403	64.03%
PPAR gamma	-	0.8401	84.01%
Honey bee toxicity	-	0.9399	93.99%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.8766	87.66%

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	94.54%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.42%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.48%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.20%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.70%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.55%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.55%	97.25%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	85.69%	94.78%
CHEMBL237	P41145	Kappa opioid receptor	84.83%	98.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.62%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.88%	93.04%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	81.80%	88.81%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.52%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	80.81%	94.75%
CHEMBL3012	Q13946	Phosphodiesterase 7A	80.16%	99.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163077136
• LOTUS: LTS0002858
• wikiData: Q105310739