[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: 434102f2-1beb-47f2-8727-5d37856e97fc
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
• IUPAC Name: [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
• SMILES (Isomeric): C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
• InChI: InChI=1S/C37H30O15/c38-17-4-1-14(2-5-17)35-33(48)31(29-23(43)10-18(39)11-27(29)50-35)30-24(44)13-21(41)19-12-28(51-37(49)16-8-25(45)32(47)26(46)9-16)34(52-36(19)30)15-3-6-20(40)22(42)7-15/h1-11,13,28,31,33-35,38-48H,12H2
• InChI Key: WMXKXGKNDYTBKR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₃₀O₁₅
• Molecular Weight: 714.60 g/mol
• Exact Mass: 714.15847025 g/mol
• Topological Polar Surface Area (TPSA): 267.00 Ų
• XlogP: 3.90

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	99.67%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.75%	91.49%
CHEMBL4040	P28482	MAP kinase ERK2	97.01%	83.82%
CHEMBL3194	P02766	Transthyretin	96.55%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.42%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.69%	97.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.30%	95.17%
CHEMBL2535	P11166	Glucose transporter	92.07%	98.75%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	91.30%	83.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.19%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.09%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.77%	86.33%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	88.31%	96.37%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.96%	99.23%
CHEMBL4208	P20618	Proteasome component C5	86.57%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.30%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.57%	99.15%
CHEMBL2581	P07339	Cathepsin D	83.85%	98.95%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.82%	95.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.45%	95.56%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	82.31%	97.53%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.90%	94.00%
CHEMBL236	P41143	Delta opioid receptor	80.27%	99.35%

Plants that contains it

• Rumex acetosa

Cross-Links

• PubChem: 162916052
• LOTUS: LTS0241328
• wikiData: Q105308901