(+)-7-Hydroxymenthol

Details

• Internal ID: 1e4958cd-4170-46ee-bef4-008e605f6de3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (1S,2R,5S)-5-(hydroxymethyl)-2-propan-2-ylcyclohexan-1-ol
• InChI: InChI=1S/C10H20O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h7-12H,3-6H2,1-2H3/t8-,9+,10-/m0/s1
• InChI Key: SYKFBYLBABZJJQ-AEJSXWLSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀O₂
• Molecular Weight: 172.26 g/mol
• Exact Mass: 172.146329876 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.41
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• Cyclohexanemethanol, 3-hydroxy-4-(1-methylethyl)-, (1S,3S,4R)- (9CI)
• (1S,2R,5S)-5-(hydroxymethyl)-2-propan-2-ylcyclohexan-1-ol
• (+)-7-Hydroxymenthol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	-	0.5663	56.63%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8004	80.04%
OATP2B1 inhibitior	-	0.8472	84.72%
OATP1B1 inhibitior	+	0.9329	93.29%
OATP1B3 inhibitior	+	0.9344	93.44%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6542	65.42%
BSEP inhibitior	-	0.9335	93.35%
P-glycoprotein inhibitior	-	0.9670	96.70%
P-glycoprotein substrate	-	0.8140	81.40%
CYP3A4 substrate	-	0.6123	61.23%
CYP2C9 substrate	-	0.8348	83.48%
CYP2D6 substrate	-	0.7161	71.61%
CYP3A4 inhibition	-	0.8998	89.98%
CYP2C9 inhibition	-	0.8564	85.64%
CYP2C19 inhibition	-	0.9128	91.28%
CYP2D6 inhibition	-	0.8925	89.25%
CYP1A2 inhibition	-	0.6634	66.34%
CYP2C8 inhibition	-	0.9821	98.21%
CYP inhibitory promiscuity	-	0.9131	91.31%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.7869	78.69%
Eye corrosion	-	0.8423	84.23%
Eye irritation	+	0.5737	57.37%
Skin irritation	-	0.7308	73.08%
Skin corrosion	-	0.9532	95.32%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6030	60.30%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5301	53.01%
skin sensitisation	+	0.7185	71.85%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5497	54.97%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.5540	55.40%
Acute Oral Toxicity (c)	III	0.8830	88.30%
Estrogen receptor binding	-	0.8553	85.53%
Androgen receptor binding	-	0.7351	73.51%
Thyroid receptor binding	-	0.7758	77.58%
Glucocorticoid receptor binding	-	0.7711	77.11%
Aromatase binding	-	0.8001	80.01%
PPAR gamma	-	0.9377	93.77%
Honey bee toxicity	-	0.9203	92.03%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.3859	38.59%

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	96.30%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.81%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.42%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.66%	97.25%
CHEMBL237	P41145	Kappa opioid receptor	89.37%	98.10%
CHEMBL2581	P07339	Cathepsin D	88.86%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	87.85%	97.79%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.99%	95.58%
CHEMBL4072	P07858	Cathepsin B	84.66%	93.67%
CHEMBL3837	P07711	Cathepsin L	84.30%	96.61%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.22%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.08%	96.61%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	81.65%	97.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.47%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15139937
• LOTUS: LTS0019367
• wikiData: Q77509674