(1r,2s)-3-p-Menthen-1,2-diol

Details

• Internal ID: bbaf10ac-fa06-4c27-9370-ad1a324e19de
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (1R,2S)-1-methyl-4-propan-2-ylcyclohex-3-ene-1,2-diol
• SMILES (Canonical): CC(C)C1=CC(C(CC1)(C)O)O
• SMILES (Isomeric): CC(C)C1=C[C@@H]([C@](CC1)(C)O)O
• InChI: InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h6-7,9,11-12H,4-5H2,1-3H3/t9-,10+/m0/s1
• InChI Key: QQMJLNCENDJRCL-VHSXEESVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₂
• Molecular Weight: 170.25 g/mol
• Exact Mass: 170.130679813 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.47
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9876	98.76%
Caco-2	-	0.5262	52.62%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6119	61.19%
OATP2B1 inhibitior	-	0.8465	84.65%
OATP1B1 inhibitior	+	0.9362	93.62%
OATP1B3 inhibitior	+	0.9635	96.35%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9637	96.37%
P-glycoprotein inhibitior	-	0.9694	96.94%
P-glycoprotein substrate	-	0.9211	92.11%
CYP3A4 substrate	-	0.5692	56.92%
CYP2C9 substrate	-	0.6063	60.63%
CYP2D6 substrate	-	0.7644	76.44%
CYP3A4 inhibition	-	0.8627	86.27%
CYP2C9 inhibition	-	0.8398	83.98%
CYP2C19 inhibition	-	0.7810	78.10%
CYP2D6 inhibition	-	0.9072	90.72%
CYP1A2 inhibition	-	0.8342	83.42%
CYP2C8 inhibition	-	0.9843	98.43%
CYP inhibitory promiscuity	-	0.8489	84.89%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5991	59.91%
Eye corrosion	-	0.9696	96.96%
Eye irritation	+	0.8414	84.14%
Skin irritation	+	0.6266	62.66%
Skin corrosion	-	0.8688	86.88%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7536	75.36%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5596	55.96%
skin sensitisation	+	0.7457	74.57%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.8312	83.12%
Acute Oral Toxicity (c)	III	0.8029	80.29%
Estrogen receptor binding	-	0.8861	88.61%
Androgen receptor binding	-	0.8302	83.02%
Thyroid receptor binding	-	0.7585	75.85%
Glucocorticoid receptor binding	-	0.7003	70.03%
Aromatase binding	-	0.8589	85.89%
PPAR gamma	-	0.8658	86.58%
Honey bee toxicity	-	0.9264	92.64%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.8143	81.43%

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	95.02%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.97%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.06%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.72%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.87%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.38%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.49%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.07%	95.89%

Plants that contains it

• Dysphania ambrosioides
• Ferula jaeschkeana

Cross-Links

• PubChem: 14262891
• LOTUS: LTS0035806
• wikiData: Q105005856