(1S,2S,4S,5R)-2-methyl-5-propan-2-ylcyclohexane-1,2,4-triol

Details

• Internal ID: 3eb868be-24c6-40cf-85c6-fa1d25020e29
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (1S,2S,4S,5R)-2-methyl-5-propan-2-ylcyclohexane-1,2,4-triol
• SMILES (Canonical): CC(C)C1CC(C(CC1O)(C)O)O
• SMILES (Isomeric): CC(C)[C@H]1C[C@@H]([C@@](C[C@@H]1O)(C)O)O
• InChI: InChI=1S/C10H20O3/c1-6(2)7-4-9(12)10(3,13)5-8(7)11/h6-9,11-13H,4-5H2,1-3H3/t7-,8+,9+,10+/m1/s1
• InChI Key: BJZRFKXFOOGZMJ-KATARQTJSA-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: 0.60
• Atomic LogP (AlogP): 0.53
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9633	96.33%
Caco-2	-	0.8047	80.47%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7011	70.11%
OATP2B1 inhibitior	-	0.8466	84.66%
OATP1B1 inhibitior	+	0.9630	96.30%
OATP1B3 inhibitior	+	0.9634	96.34%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9568	95.68%
P-glycoprotein inhibitior	-	0.9690	96.90%
P-glycoprotein substrate	-	0.8166	81.66%
CYP3A4 substrate	-	0.5308	53.08%
CYP2C9 substrate	-	0.8008	80.08%
CYP2D6 substrate	-	0.7440	74.40%
CYP3A4 inhibition	-	0.8554	85.54%
CYP2C9 inhibition	-	0.8300	83.00%
CYP2C19 inhibition	-	0.8965	89.65%
CYP2D6 inhibition	-	0.9465	94.65%
CYP1A2 inhibition	-	0.8653	86.53%
CYP2C8 inhibition	-	0.9910	99.10%
CYP inhibitory promiscuity	-	0.9753	97.53%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6086	60.86%
Eye corrosion	-	0.9562	95.62%
Eye irritation	+	0.7092	70.92%
Skin irritation	-	0.5519	55.19%
Skin corrosion	-	0.8526	85.26%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6689	66.89%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5235	52.35%
skin sensitisation	+	0.5904	59.04%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6528	65.28%
Acute Oral Toxicity (c)	III	0.7848	78.48%
Estrogen receptor binding	-	0.7829	78.29%
Androgen receptor binding	-	0.7292	72.92%
Thyroid receptor binding	-	0.5933	59.33%
Glucocorticoid receptor binding	-	0.7354	73.54%
Aromatase binding	-	0.8692	86.92%
PPAR gamma	-	0.8176	81.76%
Honey bee toxicity	-	0.8697	86.97%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8244	82.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.30%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.69%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.80%	97.25%
CHEMBL206	P03372	Estrogen receptor alpha	91.13%	97.64%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.54%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	89.79%	97.79%
CHEMBL226	P30542	Adenosine A1 receptor	89.71%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.57%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.11%	96.61%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.00%	92.86%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.77%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.05%	100.00%
CHEMBL1871	P10275	Androgen Receptor	81.68%	96.43%
CHEMBL221	P23219	Cyclooxygenase-1	81.66%	90.17%

Plants that contains it

• Foeniculum vulgare

Cross-Links

• PubChem: 162829292
• LOTUS: LTS0045973
• wikiData: Q104937454