Menthoglycol

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	e6d348c1-34e9-4d99-a57d-983d6d7e0778
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
IUPAC Name	(1R,2R,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9-/m1/s1
InChI Key	LMXFTMYMHGYJEI-IWSPIJDZSA-N
Popularity	25 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₀H₂₀O₂
Molecular Weight	172.26 g/mol
Exact Mass	172.146329876 g/mol
Topological Polar Surface Area (TPSA)	40.50 Å²
XlogP	2.20
Atomic LogP (AlogP)	1.55
H-Bond Acceptor	2
H-Bond Donor	2
Rotatable Bonds	1

Synonyms

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3564-98-5

RefChem:1088939

(1R,2R,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol

Isopulegol hydrate

(-)-3,8-p-Menthanediol

PMD38

trans-p-Menthane-3,8-diol

91739-72-9

(1R,3R,4R)-p-menthane-3,8-diol

p-MENTHANE-3,8-DIOL, cis-1,3,trans-1,4-

There are more than 10 synonyms. If you wish to see them all click here.

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	+	0.9823	98.23%
Caco-2	-	0.5392	53.92%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6312	63.12%
OATP2B1 inhibitior	-	0.8424	84.24%
OATP1B1 inhibitior	+	0.9673	96.73%
OATP1B3 inhibitior	+	0.9523	95.23%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9431	94.31%
P-glycoprotein inhibitior	-	0.9687	96.87%
P-glycoprotein substrate	-	0.8765	87.65%
CYP3A4 substrate	-	0.5852	58.52%
CYP2C9 substrate	-	0.8012	80.12%
CYP2D6 substrate	-	0.7198	71.98%
CYP3A4 inhibition	-	0.8967	89.67%
CYP2C9 inhibition	-	0.6604	66.04%
CYP2C19 inhibition	-	0.8445	84.45%
CYP2D6 inhibition	-	0.9401	94.01%
CYP1A2 inhibition	-	0.6966	69.66%
CYP2C8 inhibition	-	0.9570	95.70%
CYP inhibitory promiscuity	-	0.9403	94.03%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6846	68.46%
Eye corrosion	-	0.8801	88.01%
Eye irritation	+	0.9071	90.71%
Skin irritation	+	0.6031	60.31%
Skin corrosion	-	0.9128	91.28%
Ames mutagenesis	-	0.8216	82.16%
Human Ether-a-go-go-Related Gene inhibition	-	0.5923	59.23%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	+	0.6602	66.02%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.6920	69.20%
Acute Oral Toxicity (c)	III	0.7766	77.66%
Estrogen receptor binding	-	0.8679	86.79%
Androgen receptor binding	-	0.8596	85.96%
Thyroid receptor binding	-	0.6596	65.96%
Glucocorticoid receptor binding	-	0.7897	78.97%
Aromatase binding	-	0.8600	86.00%
PPAR gamma	-	0.8814	88.14%
Honey bee toxicity	-	0.9169	91.69%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.8369	83.69%

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.56%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.63%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.15%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.93%	91.11%
CHEMBL2581	P07339	Cathepsin D	82.30%	98.95%

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.

Acicarpha tribuloides

Aconitum palmatum

Aconitum rotundifolium

Aniba rosaeodora

Ariocarpus fissuratus

Cheirolophus arbutifolius

Cissus quadrangularis

Cleome trachysperma