(4E)-4-[(2S,3S)-2,3-dihydroxybutylidene]-3,5,5-trimethylcyclohex-2-en-1-one

Details

• Internal ID: 85d20947-0790-477f-89ba-a6404cc06d40
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (4E)-4-[(2S,3S)-2,3-dihydroxybutylidene]-3,5,5-trimethylcyclohex-2-en-1-one
• SMILES (Canonical): CC1=CC(=O)CC(C1=CC(C(C)O)O)(C)C
• SMILES (Isomeric): CC\1=CC(=O)CC(/C1=C\[C@@H]([C@H](C)O)O)(C)C
• InChI: InChI=1S/C13H20O3/c1-8-5-10(15)7-13(3,4)11(8)6-12(16)9(2)14/h5-6,9,12,14,16H,7H2,1-4H3/b11-6-/t9-,12-/m0/s1
• InChI Key: FNSIAIQHWQEVIM-PXLBCTFKSA-N
• Popularity: 0 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

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	92.37%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.56%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.49%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	90.38%	94.75%
CHEMBL4208	P20618	Proteasome component C5	87.70%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.60%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.32%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.44%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.61%	94.45%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 163186306
• LOTUS: LTS0093461
• wikiData: Q104998483