4-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]benzoic acid

Details

• Internal ID: bd756125-025d-499b-affe-dcd1e4d76916
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-[(2E)-6-methyl-4-oxohepta-2,5-dien-2-yl]benzoic acid
• SMILES (Canonical): CC(=CC(=O)C=C(C)C1=CC=C(C=C1)C(=O)O)C
• SMILES (Isomeric): CC(=CC(=O)/C=C(\C)/C1=CC=C(C=C1)C(=O)O)C
• InChI: InChI=1S/C15H16O3/c1-10(2)8-14(16)9-11(3)12-4-6-13(7-5-12)15(17)18/h4-9H,1-3H3,(H,17,18)/b11-9+
• InChI Key: YDSABZMFSRCMEP-PKNBQFBNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₃
• Molecular Weight: 244.28 g/mol
• Exact Mass: 244.109944368 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 3.60

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
CHEMBL1293294	P51151	Ras-related protein Rab-9A	93.87%	87.67%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.82%	81.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.69%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.00%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.92%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.85%	89.34%
CHEMBL2581	P07339	Cathepsin D	83.84%	98.95%
CHEMBL4208	P20618	Proteasome component C5	80.77%	90.00%

Plants that contains it

• Bridelia retusa

Cross-Links

• PubChem: 5316894
• LOTUS: LTS0077606
• wikiData: Q105347005