(1R,4S,7S,8R,11R)-4,6,6,11-tetramethyltricyclo[5.4.0.04,8]undecan-1-ol

Details

• Internal ID: 9f7506c3-6185-4748-8219-d4d4f0cc73a5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1R,4S,7S,8R,11R)-4,6,6,11-tetramethyltricyclo[5.4.0.04,8]undecan-1-ol
• SMILES (Canonical): CC1CCC2C3C1(CCC2(CC3(C)C)C)O
• SMILES (Isomeric): C[C@@H]1CC[C@@H]2[C@@H]3[C@]1(CC[C@]2(CC3(C)C)C)O
• InChI: InChI=1S/C15H26O/c1-10-5-6-11-12-13(2,3)9-14(11,4)7-8-15(10,12)16/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+,14+,15-/m1/s1
• InChI Key: JHDRSBFWLKWPRQ-RKEKIRQTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O
• Molecular Weight: 222.37 g/mol
• Exact Mass: 222.198365449 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.61
• 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	+	0.9963	99.63%
Caco-2	+	0.7309	73.09%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Lysosomes	0.5393	53.93%
OATP2B1 inhibitior	-	0.8422	84.22%
OATP1B1 inhibitior	+	0.9339	93.39%
OATP1B3 inhibitior	+	0.9367	93.67%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9032	90.32%
P-glycoprotein inhibitior	-	0.9280	92.80%
P-glycoprotein substrate	-	0.9410	94.10%
CYP3A4 substrate	+	0.5558	55.58%
CYP2C9 substrate	+	0.6248	62.48%
CYP2D6 substrate	-	0.7422	74.22%
CYP3A4 inhibition	-	0.9176	91.76%
CYP2C9 inhibition	-	0.6349	63.49%
CYP2C19 inhibition	-	0.7820	78.20%
CYP2D6 inhibition	-	0.9653	96.53%
CYP1A2 inhibition	-	0.5583	55.83%
CYP2C8 inhibition	-	0.9515	95.15%
CYP inhibitory promiscuity	-	0.9217	92.17%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6275	62.75%
Eye corrosion	-	0.9742	97.42%
Eye irritation	+	0.8777	87.77%
Skin irritation	+	0.6964	69.64%
Skin corrosion	-	0.8908	89.08%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5227	52.27%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5346	53.46%
skin sensitisation	+	0.5273	52.73%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.6311	63.11%
Acute Oral Toxicity (c)	III	0.7755	77.55%
Estrogen receptor binding	-	0.6923	69.23%
Androgen receptor binding	-	0.5238	52.38%
Thyroid receptor binding	-	0.6633	66.33%
Glucocorticoid receptor binding	-	0.7672	76.72%
Aromatase binding	-	0.5774	57.74%
PPAR gamma	-	0.8023	80.23%
Honey bee toxicity	-	0.8862	88.62%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9616	96.16%

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	96.06%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.77%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.50%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.46%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.69%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.56%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	83.98%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.95%	91.11%
CHEMBL1902	P62942	FK506-binding protein 1A	83.16%	97.05%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.09%	91.03%
CHEMBL1871	P10275	Androgen Receptor	81.10%	96.43%
CHEMBL259	P32245	Melanocortin receptor 4	80.27%	95.38%

Plants that contains it

• Dryopteris fragrans

Cross-Links

• PubChem: 162886270
• LOTUS: LTS0155518
• wikiData: Q105127902