1,8-Dihydroxy-p-menth-3-en-2-one

Details

• Internal ID: d67bc5c5-1a8b-4b81-9c79-b1ebf61517c3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: 6-hydroxy-3-(2-hydroxypropan-2-yl)-6-methylcyclohex-2-en-1-one
• SMILES (Canonical): CC1(CCC(=CC1=O)C(C)(C)O)O
• SMILES (Isomeric): CC1(CCC(=CC1=O)C(C)(C)O)O
• InChI: InChI=1S/C10H16O3/c1-9(2,12)7-4-5-10(3,13)8(11)6-7/h6,12-13H,4-5H2,1-3H3
• InChI Key: QGCSRXXUIPOZJS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₃
• Molecular Weight: 184.23 g/mol
• Exact Mass: 184.109944368 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: -0.20

Synonyms

• 1,8-Dihydroxy-p-menth-3-en-2-one
• AKOS040763002
• 1392224-56-4

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	95.02%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.40%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.97%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.20%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	84.58%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.38%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.88%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.82%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.50%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.11%	100.00%

Plants that contains it

• Curcuma comosa

Cross-Links

• PubChem: 60151497
• LOTUS: LTS0093592
• wikiData: Q105219937