(1r,2r)-p-Menth-3-en-1,2-diol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	d165334d-c1e1-4f87-bdda-352d5c8c6c04
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
IUPAC Name	(1R,2R)-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-/m1/s1
InChI Key	QQMJLNCENDJRCL-NXEZZACHSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₁₀H₁₈O₂
Molecular Weight	170.25 g/mol
Exact Mass	170.130679813 g/mol
Topological Polar Surface Area (TPSA)	40.50 Å²
XlogP	0.90
Atomic LogP (AlogP)	1.47
H-Bond Acceptor	2
H-Bond Donor	2
Rotatable Bonds	1

Synonyms

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(1R)-1-Methyl-4-isopropyl-3-cyclohexene-1beta,2alpha-diol

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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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

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Aconitum contortum

Ageratum houstonianum

Cymopterus terebinthinus