8-Hydroxy-p-menthan-3-one

Details

• Internal ID: b6e97d90-d7ac-44b8-a5c9-2c374f073394
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: 2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-one
• SMILES (Canonical): CC1CCC(C(=O)C1)C(C)(C)O
• SMILES (Isomeric): CC1CCC(C(=O)C1)C(C)(C)O
• InChI: InChI=1S/C10H18O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-8,12H,4-6H2,1-3H3
• InChI Key: QNZZGEDTDYWNFN-UHFFFAOYSA-N
• Popularity: 2 references 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): 37.30 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.76
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 3304-24-3
• Cyclohexanone, 2-(1-hydroxy-1-methylethyl)-5-methyl-
• 2-(1-Hydroxy-1-methylethyl)-5-methylcyclohexanone
• 2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-one
• 8-Hydroxy-p-menth-3-on
• SCHEMBL6902851
• DTXSID20954657
• QNZZGEDTDYWNFN-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.5760	57.60%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8681	86.81%
OATP2B1 inhibitior	-	0.8386	83.86%
OATP1B1 inhibitior	+	0.9524	95.24%
OATP1B3 inhibitior	+	0.9634	96.34%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9535	95.35%
P-glycoprotein inhibitior	-	0.9771	97.71%
P-glycoprotein substrate	-	0.9158	91.58%
CYP3A4 substrate	-	0.5685	56.85%
CYP2C9 substrate	-	0.8284	82.84%
CYP2D6 substrate	-	0.8004	80.04%
CYP3A4 inhibition	-	0.8835	88.35%
CYP2C9 inhibition	-	0.7099	70.99%
CYP2C19 inhibition	-	0.8736	87.36%
CYP2D6 inhibition	-	0.9457	94.57%
CYP1A2 inhibition	-	0.6968	69.68%
CYP2C8 inhibition	-	0.9564	95.64%
CYP inhibitory promiscuity	-	0.9757	97.57%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6172	61.72%
Eye corrosion	-	0.8345	83.45%
Eye irritation	+	0.9510	95.10%
Skin irritation	+	0.7049	70.49%
Skin corrosion	-	0.9431	94.31%
Ames mutagenesis	-	0.6836	68.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.7131	71.31%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.9167	91.67%
skin sensitisation	+	0.7143	71.43%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.6286	62.86%
Acute Oral Toxicity (c)	III	0.8010	80.10%
Estrogen receptor binding	-	0.9324	93.24%
Androgen receptor binding	-	0.7607	76.07%
Thyroid receptor binding	-	0.7597	75.97%
Glucocorticoid receptor binding	-	0.8279	82.79%
Aromatase binding	-	0.8686	86.86%
PPAR gamma	-	0.8814	88.14%
Honey bee toxicity	-	0.9560	95.60%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9230	92.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.84%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.43%	98.95%
CHEMBL1902	P62942	FK506-binding protein 1A	88.80%	97.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.58%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.26%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.10%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.27%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.30%	99.23%

Plants that contains it

• Hesperozygis ringens

Cross-Links

• PubChem: 3014189
• LOTUS: LTS0246542
• wikiData: Q82933986