(1S,2S,5S,8R,10S)-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecane-1,10-diol

Details

• Internal ID: e1536185-6172-4fff-84a9-cf0c71d9e2f3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1S,2S,5S,8R,10S)-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecane-1,10-diol
• InChI: InChI=1S/C15H26O2/c1-13(2)8-12-11(13)4-5-14(3)6-10(16)7-15(12,17)9-14/h10-12,16-17H,4-9H2,1-3H3/t10-,11-,12-,14+,15+/m0/s1
• InChI Key: ZFWYGDWBOVHPOD-JQPXUNLUSA-N
• Popularity: 2 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: 3.00
• 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	+	0.9880	98.80%
Caco-2	+	0.6698	66.98%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.5825	58.25%
OATP2B1 inhibitior	-	0.8459	84.59%
OATP1B1 inhibitior	+	0.9365	93.65%
OATP1B3 inhibitior	+	0.9586	95.86%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8290	82.90%
P-glycoprotein inhibitior	-	0.9384	93.84%
P-glycoprotein substrate	-	0.8608	86.08%
CYP3A4 substrate	+	0.5761	57.61%
CYP2C9 substrate	-	0.5716	57.16%
CYP2D6 substrate	-	0.7359	73.59%
CYP3A4 inhibition	-	0.8700	87.00%
CYP2C9 inhibition	-	0.6307	63.07%
CYP2C19 inhibition	-	0.7372	73.72%
CYP2D6 inhibition	-	0.9403	94.03%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.9275	92.75%
CYP inhibitory promiscuity	-	0.9526	95.26%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6362	63.62%
Eye corrosion	-	0.9391	93.91%
Eye irritation	-	0.5847	58.47%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9018	90.18%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6243	62.43%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5288	52.88%
skin sensitisation	+	0.4767	47.67%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.5778	57.78%
Acute Oral Toxicity (c)	III	0.7821	78.21%
Estrogen receptor binding	+	0.5263	52.63%
Androgen receptor binding	-	0.4826	48.26%
Thyroid receptor binding	-	0.5545	55.45%
Glucocorticoid receptor binding	-	0.4687	46.87%
Aromatase binding	+	0.5752	57.52%
PPAR gamma	-	0.8473	84.73%
Honey bee toxicity	-	0.8472	84.72%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.7841	78.41%

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	96.53%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.70%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.61%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	90.02%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.23%	100.00%
CHEMBL1871	P10275	Androgen Receptor	86.76%	96.43%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.60%	91.03%
CHEMBL259	P32245	Melanocortin receptor 4	85.15%	95.38%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.43%	92.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.59%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.57%	96.61%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.28%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163106856
• LOTUS: LTS0164603
• wikiData: Q105374862