2,4-Dihydroxy-3-(7-hydroxy-3,7-dimethylocta-2,5-dienyl)-6-(2-phenylethenyl)benzoic acid

Details

• Internal ID: f2481321-e99c-4d49-a413-ad325c0dad81
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 2,4-dihydroxy-3-(7-hydroxy-3,7-dimethylocta-2,5-dienyl)-6-(2-phenylethenyl)benzoic acid
• SMILES (Canonical): CC(=CCC1=C(C=C(C(=C1O)C(=O)O)C=CC2=CC=CC=C2)O)CC=CC(C)(C)O
• SMILES (Isomeric): CC(=CCC1=C(C=C(C(=C1O)C(=O)O)C=CC2=CC=CC=C2)O)CC=CC(C)(C)O
• InChI: InChI=1S/C25H28O5/c1-17(8-7-15-25(2,3)30)11-14-20-21(26)16-19(22(23(20)27)24(28)29)13-12-18-9-5-4-6-10-18/h4-7,9-13,15-16,26-27,30H,8,14H2,1-3H3,(H,28,29)
• InChI Key: GQZRMSLCMZMVGT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₈O₅
• Molecular Weight: 408.50 g/mol
• Exact Mass: 408.19367399 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 5.80

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.63%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	96.08%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.95%	96.00%
CHEMBL2581	P07339	Cathepsin D	94.93%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.28%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.10%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.38%	94.62%
CHEMBL3194	P02766	Transthyretin	86.98%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.80%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.35%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.07%	89.34%

Plants that contains it

• Helichrysum umbraculigerum

Cross-Links

• PubChem: 162980888
• LOTUS: LTS0075873
• wikiData: Q105015633