[Epicatechin-(4beta-8)]2-epicatechin-3-O-gallate
Internal ID | 74cf3805-461a-4758-ba33-17f3f0204d57 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
IUPAC Name | [(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
SMILES (Canonical) | C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O |
SMILES (Isomeric) | C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@H]([C@H](OC4=C(C(=CC(=C34)O)O)[C@@H]5[C@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O |
InChI | InChI=1S/C52H42O22/c53-21-12-30(61)38-36(13-21)71-48(18-2-5-24(55)28(59)8-18)45(68)42(38)40-32(63)16-33(64)41-43(46(69)49(74-51(40)41)19-3-6-25(56)29(60)9-19)39-31(62)15-26(57)22-14-37(72-52(70)20-10-34(65)44(67)35(66)11-20)47(73-50(22)39)17-1-4-23(54)27(58)7-17/h1-13,15-16,37,42-43,45-49,53-69H,14H2/t37-,42-,43-,45-,46-,47-,48-,49-/m1/s1 |
InChI Key | FYNOPTDFZIWSDG-VRPNSHJQSA-N |
Popularity | 0 references in papers |
Molecular Formula | C52H42O22 |
Molecular Weight | 1018.90 g/mol |
Exact Mass | 1018.21677296 g/mol |
Topological Polar Surface Area (TPSA) | 398.00 Ų |
XlogP | 4.50 |
There are no found synonyms. |
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
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 | 99.63% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 98.81% | 91.49% |
CHEMBL3194 | P02766 | Transthyretin | 96.21% | 90.71% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.41% | 83.82% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 94.02% | 83.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.75% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.67% | 97.09% |
CHEMBL1929 | P47989 | Xanthine dehydrogenase | 91.32% | 96.12% |
CHEMBL2535 | P11166 | Glucose transporter | 91.28% | 98.75% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.19% | 89.00% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.62% | 95.17% |
CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 89.63% | 96.37% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.09% | 99.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.77% | 86.33% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.90% | 99.23% |
CHEMBL4208 | P20618 | Proteasome component C5 | 86.43% | 90.00% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.23% | 99.15% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 84.31% | 95.78% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.03% | 95.89% |
CHEMBL2581 | P07339 | Cathepsin D | 83.80% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.45% | 95.56% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.32% | 94.00% |
CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.31% | 97.53% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Vitis vinifera |
PubChem | 163184566 |
LOTUS | LTS0051627 |
wikiData | Q105004597 |