(1R,3R,6S,7R,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecane-3,7-diol

Details

• Internal ID: 603cd934-1826-4900-b9ab-5931cdfd92af
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1R,3R,6S,7R,8S)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecane-3,7-diol
• SMILES (Canonical): CC1CCC2(C(C3CCC2(C1(C3)O)C)(C)C)O
• SMILES (Isomeric): C[C@H]1CC[C@@]2([C@@]3([C@]1(C[C@H](C2(C)C)CC3)O)C)O
• InChI: InChI=1S/C15H26O2/c1-10-5-8-15(17)12(2,3)11-6-7-13(15,4)14(10,16)9-11/h10-11,16-17H,5-9H2,1-4H3/t10-,11+,13-,14+,15+/m0/s1
• InChI Key: IPUFFAVJUSCNSW-WPTOEGHWSA-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: 2.80
• Atomic LogP (AlogP): 2.72
• 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	+	0.9922	99.22%
Caco-2	+	0.7087	70.87%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.4773	47.73%
OATP2B1 inhibitior	-	0.8442	84.42%
OATP1B1 inhibitior	+	0.9551	95.51%
OATP1B3 inhibitior	+	0.9515	95.15%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8651	86.51%
P-glycoprotein inhibitior	-	0.9550	95.50%
P-glycoprotein substrate	-	0.8064	80.64%
CYP3A4 substrate	+	0.5449	54.49%
CYP2C9 substrate	+	0.6198	61.98%
CYP2D6 substrate	-	0.7531	75.31%
CYP3A4 inhibition	-	0.8913	89.13%
CYP2C9 inhibition	-	0.7477	74.77%
CYP2C19 inhibition	-	0.7874	78.74%
CYP2D6 inhibition	-	0.9565	95.65%
CYP1A2 inhibition	+	0.5157	51.57%
CYP2C8 inhibition	-	0.9424	94.24%
CYP inhibitory promiscuity	-	0.9128	91.28%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6420	64.20%
Eye corrosion	-	0.9727	97.27%
Eye irritation	+	0.6911	69.11%
Skin irritation	+	0.5164	51.64%
Skin corrosion	-	0.9095	90.95%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6563	65.63%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5368	53.68%
skin sensitisation	-	0.5554	55.54%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5167	51.67%
Acute Oral Toxicity (c)	III	0.6480	64.80%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5774	57.74%
Glucocorticoid receptor binding	-	0.7349	73.49%
Aromatase binding	-	0.5293	52.93%
PPAR gamma	-	0.7442	74.42%
Honey bee toxicity	-	0.9409	94.09%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9225	92.25%

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	98.15%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.05%	96.09%
CHEMBL206	P03372	Estrogen receptor alpha	88.39%	97.64%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.53%	82.69%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.84%	96.38%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.72%	92.86%
CHEMBL259	P32245	Melanocortin receptor 4	83.52%	95.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.26%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.12%	91.03%
CHEMBL1871	P10275	Androgen Receptor	80.70%	96.43%

Plants that contains it

• Pogostemon cablin

Cross-Links

• PubChem: 15484337
• LOTUS: LTS0000192
• wikiData: Q105117512