[6-[4-(6,8-Dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 5f0c3143-3548-45f3-9938-a174d1c148fb
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
• IUPAC Name: [6-[4-(6,8-dihydroxy-4-oxochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)C4=CC(=O)C5=C(O4)C(=CC(=C5)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)C4=CC(=O)C5=C(O4)C(=CC(=C5)O)O)O)O)O)O
• InChI: InChI=1S/C30H26O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-26(36)27(37)28(38)30(42-24)40-19-8-4-16(5-9-19)23-13-21(33)20-11-18(32)12-22(34)29(20)41-23/h1-13,24,26-28,30-32,34,36-38H,14H2
• InChI Key: GBLAJVQSEVWRNT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₆O₁₂
• Molecular Weight: 578.50 g/mol
• Exact Mass: 578.14242626 g/mol
• Topological Polar Surface Area (TPSA): 192.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.52%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.74%	89.00%
CHEMBL3194	P02766	Transthyretin	95.17%	90.71%
CHEMBL242	Q92731	Estrogen receptor beta	94.69%	98.35%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.38%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.91%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.70%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.48%	99.15%
CHEMBL2581	P07339	Cathepsin D	92.56%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	92.55%	91.49%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	91.31%	83.57%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	90.93%	91.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.28%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.17%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.42%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.61%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.99%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.19%	94.45%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.14%	95.78%
CHEMBL3401	O75469	Pregnane X receptor	83.54%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.06%	90.71%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.84%	97.28%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.62%	99.23%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.85%	85.31%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.22%	95.64%
CHEMBL5255	O00206	Toll-like receptor 4	80.15%	92.50%

Plants that contains it

• Leucas urticifolia

Cross-Links

• PubChem: 163027463
• LOTUS: LTS0206793
• wikiData: Q105005930