[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] 4-hydroxybenzoate

Details

• Internal ID: 5ce4ffe2-c627-4515-bc62-4c0dd7470198
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
• IUPAC Name: [(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-8-[(2R,3S,4S)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] 4-hydroxybenzoate
• SMILES (Canonical): C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)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
• SMILES (Isomeric): C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)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
• InChI: InChI=1S/C37H30O16/c38-16-3-1-13(2-4-16)37(50)52-27-11-18-19(40)12-21(42)29(36(18)53-34(27)14-5-22(43)31(47)23(44)6-14)30-28-20(41)9-17(39)10-26(28)51-35(33(30)49)15-7-24(45)32(48)25(46)8-15/h1-10,12,27,30,33-35,38-49H,11H2/t27-,30+,33+,34-,35-/m1/s1
• InChI Key: XUIVIAOQUSGRBT-HHBLKQBMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₃₀O₁₆
• Molecular Weight: 730.60 g/mol
• Exact Mass: 730.15338487 g/mol
• Topological Polar Surface Area (TPSA): 288.00 Ų
• XlogP: 3.50

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	99.25%	91.11%
CHEMBL3194	P02766	Transthyretin	96.37%	90.71%
CHEMBL4040	P28482	MAP kinase ERK2	96.24%	83.82%
CHEMBL1951	P21397	Monoamine oxidase A	95.91%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.46%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.03%	86.33%
CHEMBL2535	P11166	Glucose transporter	91.83%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.10%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.87%	97.09%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	90.27%	96.37%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.74%	99.17%
CHEMBL4208	P20618	Proteasome component C5	89.43%	90.00%
CHEMBL2581	P07339	Cathepsin D	87.50%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.41%	95.89%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.01%	95.17%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	85.48%	97.53%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.63%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.08%	94.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.01%	83.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	82.87%	96.12%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.56%	95.78%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.39%	89.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.69%	95.56%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	81.31%	95.64%
CHEMBL3891	P07384	Calpain 1	80.58%	93.04%

Plants that contains it

• Stryphnodendron adstringens

Cross-Links

• PubChem: 101935949
• LOTUS: LTS0039055
• wikiData: Q105342341