[2-[[2-(3,4-Dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-phenylprop-2-enoate

Details

• Internal ID: 11ee9cf5-bd3b-413c-81a7-a0cfadc7cde5
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [2-[[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3-phenylprop-2-enoate
• SMILES (Canonical): C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=CC=C4)C5=CC(=C(C=C5)O)O
• SMILES (Isomeric): C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=CC=C4)C5=CC(=C(C=C5)O)O
• InChI: InChI=1S/C30H28O12/c31-14-24-27(37)28(38)29(42-25(36)9-6-15-4-2-1-3-5-15)30(41-24)39-17-11-20(34)26-21(35)13-22(40-23(26)12-17)16-7-8-18(32)19(33)10-16/h1-12,22,24,27-34,37-38H,13-14H2
• InChI Key: ZIZXPWFXOVLFSV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₈O₁₂
• Molecular Weight: 580.50 g/mol
• Exact Mass: 580.15807632 g/mol
• Topological Polar Surface Area (TPSA): 192.00 Ų
• XlogP: 2.90

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	99.89%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.48%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.47%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.17%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.02%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.35%	89.00%
CHEMBL2581	P07339	Cathepsin D	91.45%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.21%	99.15%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.32%	96.00%
CHEMBL4208	P20618	Proteasome component C5	89.52%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.67%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.58%	99.17%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	87.44%	94.23%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.01%	91.71%
CHEMBL3194	P02766	Transthyretin	87.01%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.49%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	85.06%	94.73%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	84.52%	80.78%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.84%	86.92%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.38%	83.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.89%	94.62%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.46%	96.95%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.32%	96.37%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.17%	95.89%

Plants that contains it

• Viscum articulatum

Cross-Links

• PubChem: 75165905
• LOTUS: LTS0133751
• wikiData: Q105377705