[(2R,3R,4S,5S,6S)-6-[[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3-oxo-1-benzofuran-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: d1d33fd9-897b-4faf-9bc6-42da260c680c
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Aurone O-glycosides
• IUPAC Name: [(2R,3R,4S,5S,6S)-6-[[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3-oxo-1-benzofuran-6-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(C4=C(C=C3)C(=O)C(=CC5=CC(=C(C=C5)O)O)O4)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)OC3=C(C4=C(C=C3)C(=O)/C(=C/C5=CC(=C(C=C5)O)O)/O4)O)O)O)O)O
• InChI: InChI=1S/C30H26O13/c31-16-5-1-14(2-6-16)4-10-23(34)40-13-22-25(36)27(38)28(39)30(43-22)42-20-9-7-17-24(35)21(41-29(17)26(20)37)12-15-3-8-18(32)19(33)11-15/h1-12,22,25,27-28,30-33,36-39H,13H2/b10-4+,21-12-/t22-,25+,27+,28+,30-/m1/s1
• InChI Key: JEBDJWVQHWVRFP-XKINUQLCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₆O₁₃
• Molecular Weight: 594.50 g/mol
• Exact Mass: 594.13734088 g/mol
• Topological Polar Surface Area (TPSA): 213.00 Ų
• XlogP: 2.10

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
CHEMBL1951	P21397	Monoamine oxidase A	99.95%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.59%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.11%	89.00%
CHEMBL3194	P02766	Transthyretin	96.57%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.12%	86.33%
CHEMBL2581	P07339	Cathepsin D	93.74%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.66%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.55%	99.17%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	90.71%	80.78%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.55%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.93%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.60%	97.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.40%	95.78%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.98%	95.64%
CHEMBL4208	P20618	Proteasome component C5	84.70%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.34%	90.71%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.98%	95.83%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.73%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	82.90%	94.73%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.11%	83.00%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	81.73%	97.31%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.57%	86.92%
CHEMBL5255	O00206	Toll-like receptor 4	80.30%	92.50%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.23%	89.62%

Plants that contains it

• Bidens pilosa

Cross-Links

• PubChem: 162937087
• LOTUS: LTS0084487
• wikiData: Q105125926