4,6-Dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one

Details

• Internal ID: db8a8eef-3519-4e94-86b4-acbb36fb236e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: 4,6-dihydroxy-2-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one
• SMILES (Canonical): CC(C)C1C(C=C(C(=O)C1O)CO)O
• SMILES (Isomeric): CC(C)C1C(C=C(C(=O)C1O)CO)O
• InChI: InChI=1S/C10H16O4/c1-5(2)8-7(12)3-6(4-11)9(13)10(8)14/h3,5,7-8,10-12,14H,4H2,1-2H3
• InChI Key: HPZJQYJGKPNSIZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₄
• Molecular Weight: 200.23 g/mol
• Exact Mass: 200.10485899 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 0.10

Synonyms

There are no found synonyms.

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
CHEMBL2581	P07339	Cathepsin D	96.86%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.43%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	88.83%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.24%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.08%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.54%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.48%	86.92%
CHEMBL1937	Q92769	Histone deacetylase 2	80.71%	94.75%

Plants that contains it

• Sphaeranthus suaveolens

Cross-Links

• PubChem: 14589113
• LOTUS: LTS0235417
• wikiData: Q105032087