(2S)-2-[(1S,3S,4S)-3-hydroxy-4-methylcyclohexyl]propane-1,2-diol

Details

• Internal ID: ba97ad95-28f1-48c9-92d3-cf611d9c0747
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (2S)-2-[(1S,3S,4S)-3-hydroxy-4-methylcyclohexyl]propane-1,2-diol
• SMILES (Canonical): CC1CCC(CC1O)C(C)(CO)O
• SMILES (Isomeric): C[C@H]1CC[C@@H](C[C@@H]1O)[C@@](C)(CO)O
• InChI: InChI=1S/C10H20O3/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h7-9,11-13H,3-6H2,1-2H3/t7-,8-,9-,10+/m0/s1
• InChI Key: QOYJDVFOAJUXAR-AATLWQCWSA-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

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9652	96.52%
Caco-2	-	0.6595	65.95%
Blood Brain Barrier	-	0.5115	51.15%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8192	81.92%
OATP2B1 inhibitior	-	0.8440	84.40%
OATP1B1 inhibitior	+	0.9527	95.27%
OATP1B3 inhibitior	+	0.9392	93.92%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7833	78.33%
BSEP inhibitior	-	0.9324	93.24%
P-glycoprotein inhibitior	-	0.9762	97.62%
P-glycoprotein substrate	-	0.7845	78.45%
CYP3A4 substrate	-	0.5122	51.22%
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	-	0.8986	89.86%
CYP inhibitory promiscuity	-	0.9748	97.48%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.7265	72.65%
Eye corrosion	-	0.9737	97.37%
Eye irritation	-	0.7161	71.61%
Skin irritation	-	0.7271	72.71%
Skin corrosion	-	0.9710	97.10%
Ames mutagenesis	-	0.8054	80.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6918	69.18%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.7052	70.52%
skin sensitisation	-	0.5623	56.23%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.7921	79.21%
Acute Oral Toxicity (c)	III	0.7284	72.84%
Estrogen receptor binding	-	0.8784	87.84%
Androgen receptor binding	-	0.8373	83.73%
Thyroid receptor binding	-	0.7001	70.01%
Glucocorticoid receptor binding	-	0.6448	64.48%
Aromatase binding	-	0.7459	74.59%
PPAR gamma	-	0.9238	92.38%
Honey bee toxicity	-	0.9337	93.37%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
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	97.64%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.73%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.83%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	91.40%	95.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.58%	85.14%
CHEMBL2581	P07339	Cathepsin D	86.72%	98.95%
CHEMBL206	P03372	Estrogen receptor alpha	85.69%	97.64%
CHEMBL2996	Q05655	Protein kinase C delta	84.60%	97.79%
CHEMBL2664	P23526	Adenosylhomocysteinase	81.92%	86.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.93%	91.11%

Plants that contains it

• Carum carvi

Cross-Links

• PubChem: 21593206
• NPASS: NPC50129