(1S,2S,4R,8R)-p-Menthane-1,2,9-triol

Details

• Internal ID: 0aca3968-eac9-4589-8144-5a7bdfd7ff95
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (1S,2S,4R)-4-[(2R)-1-hydroxypropan-2-yl]-1-methylcyclohexane-1,2-diol
• InChI: InChI=1S/C10H20O3/c1-7(6-11)8-3-4-10(2,13)9(12)5-8/h7-9,11-13H,3-6H2,1-2H3/t7-,8+,9-,10-/m0/s1
• InChI Key: JHIDFPUXRICDSW-JXUBOQSCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀O₃
• Molecular Weight: 188.26 g/mol
• Exact Mass: 188.14124450 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.53
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• SCHEMBL29934980
• CHEBI:171766
• DTXSID701149210
• (1S,2S,4R)-4-[(2R)-1-hydroxypropan-2-yl]-1-methylcyclohexane-1,2-diol
• (1S,2S,4R)-4-[(1R)-2-Hydroxy-1-methylethyl]-1-methyl-1,2-cyclohexanediol
• 378254-06-9

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9652	96.52%
Caco-2	-	0.6517	65.17%
Blood Brain Barrier	-	0.5115	51.15%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8192	81.92%
OATP2B1 inhibitior	-	0.8448	84.48%
OATP1B1 inhibitior	+	0.9425	94.25%
OATP1B3 inhibitior	+	0.9392	93.92%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7833	78.33%
BSEP inhibitior	-	0.9384	93.84%
P-glycoprotein inhibitior	-	0.9775	97.75%
P-glycoprotein substrate	-	0.8435	84.35%
CYP3A4 substrate	+	0.5090	50.90%
CYP2C9 substrate	-	0.8149	81.49%
CYP2D6 substrate	-	0.7710	77.10%
CYP3A4 inhibition	-	0.8369	83.69%
CYP2C9 inhibition	-	0.8030	80.30%
CYP2C19 inhibition	-	0.9206	92.06%
CYP2D6 inhibition	-	0.9409	94.09%
CYP1A2 inhibition	-	0.7687	76.87%
CYP2C8 inhibition	-	0.9474	94.74%
CYP inhibitory promiscuity	-	0.9748	97.48%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.7265	72.65%
Eye corrosion	-	0.9737	97.37%
Eye irritation	-	0.5391	53.91%
Skin irritation	-	0.7271	72.71%
Skin corrosion	-	0.9710	97.10%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6470	64.70%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5571	55.71%
skin sensitisation	-	0.5623	56.23%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.5124	51.24%
Acute Oral Toxicity (c)	III	0.7284	72.84%
Estrogen receptor binding	-	0.8956	89.56%
Androgen receptor binding	-	0.7115	71.15%
Thyroid receptor binding	-	0.6271	62.71%
Glucocorticoid receptor binding	-	0.5783	57.83%
Aromatase binding	-	0.8162	81.62%
PPAR gamma	-	0.8555	85.55%
Honey bee toxicity	-	0.8944	89.44%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.7566	75.66%

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	96.76%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.60%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.33%	95.93%
CHEMBL2996	Q05655	Protein kinase C delta	90.39%	97.79%
CHEMBL206	P03372	Estrogen receptor alpha	89.36%	97.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.90%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.63%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.01%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.94%	95.58%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.21%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.19%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	81.99%	90.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.35%	96.47%

Plants that contains it

• Carum carvi

Cross-Links

• PubChem: 21593214
• NPASS: NPC205693