(6S)-vomifoliol

Details

• Internal ID: 99871524-8418-47d8-aa68-ec4280cac9b2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (4S)-4-hydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
• SMILES (Canonical): CC1=CC(=O)CC(C1(C=CC(C)O)O)(C)C
• SMILES (Isomeric): CC1=CC(=O)CC([C@]1(/C=C/C(C)O)O)(C)C
• InChI: InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10?,13-/m1/s1
• InChI Key: KPQMCAKZRXOZLB-ZKQKWALRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₃
• Molecular Weight: 224.30 g/mol
• Exact Mass: 224.14124450 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 0.50

Synonyms

• CHEBI:49156
• (4S)-4-hydroxy-4-[(1E)-3-hydroxybut-1-en-1-yl]-3,5,5-trimethylcyclohex-2-en-1-one
• CHEMBL3315224
• Q27121503
• (4S)-4-hydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.78%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.54%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.33%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	89.19%	94.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.12%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.92%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.66%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	86.35%	91.49%
CHEMBL4208	P20618	Proteasome component C5	85.59%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.99%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.29%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.20%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.17%	96.77%

Plants that contains it

• Brachystemma calycinum

Cross-Links

• PubChem: 12444927
• LOTUS: LTS0145722
• wikiData: Q27121503