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

Details

• Internal ID: cd68637a-4193-4b06-8cd7-27897fde6997
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
• IUPAC Name: [8-[3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C=CC(=C4)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
• SMILES (Isomeric): C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C=CC(=C4)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
• InChI: InChI=1S/C37H30O17/c38-15-1-2-16-26(9-15)52-35(13-5-22(43)31(48)23(44)6-13)33(50)28(16)29-19(40)11-18(39)17-10-27(53-37(51)14-7-24(45)32(49)25(46)8-14)34(54-36(17)29)12-3-20(41)30(47)21(42)4-12/h1-9,11,27-28,33-35,38-50H,10H2
• InChI Key: WTDIVRQKBMYARS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₃₀O₁₇
• Molecular Weight: 746.60 g/mol
• Exact Mass: 746.14829948 g/mol
• Topological Polar Surface Area (TPSA): 308.00 Ų
• XlogP: 3.20

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	99.16%	91.11%
CHEMBL3194	P02766	Transthyretin	94.32%	90.71%
CHEMBL2535	P11166	Glucose transporter	93.47%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.24%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.03%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.78%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.78%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.95%	89.00%
CHEMBL4302	P08183	P-glycoprotein 1	90.69%	92.98%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.12%	83.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.78%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.15%	99.23%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	87.80%	96.37%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.03%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	86.14%	91.49%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.99%	95.17%
CHEMBL4040	P28482	MAP kinase ERK2	85.50%	83.82%
CHEMBL236	P41143	Delta opioid receptor	85.38%	99.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.63%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.14%	95.89%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.04%	89.67%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	82.71%	97.53%
CHEMBL2056	P21728	Dopamine D1 receptor	81.56%	91.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.46%	94.00%
CHEMBL3820	P35557	Hexokinase type IV	81.35%	91.96%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.08%	99.15%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.22%	90.71%

Plants that contains it

• Stryphnodendron adstringens

Cross-Links

• PubChem: 162996075
• LOTUS: LTS0235006
• wikiData: Q105312422