Epigallocatechin-(4beta->8)-epicatechin 3,3'-digallate
Internal ID | 636ff5ce-de87-46ae-9ecd-03d99a81e8b7 |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
IUPAC Name | [(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-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=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)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)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O |
InChI | InChI=1S/C44H34O21/c45-18-10-23(49)33-31(11-18)62-40(15-4-25(51)36(57)26(52)5-15)42(65-44(61)17-8-29(55)38(59)30(56)9-17)35(33)34-24(50)13-21(47)19-12-32(63-43(60)16-6-27(53)37(58)28(54)7-16)39(64-41(19)34)14-1-2-20(46)22(48)3-14/h1-11,13,32,35,39-40,42,45-59H,12H2/t32-,35-,39-,40-,42-/m1/s1 |
InChI Key | AKLZJACFWIKHEV-WZPNJOEPSA-N |
Popularity | 0 references in papers |
Molecular Formula | C44H34O21 |
Molecular Weight | 898.70 g/mol |
Exact Mass | 898.15925809 g/mol |
Topological Polar Surface Area (TPSA) | 375.00 Ų |
XlogP | 4.30 |
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 | 99.57% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 98.88% | 91.49% |
CHEMBL3194 | P02766 | Transthyretin | 95.55% | 90.71% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 94.23% | 83.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.50% | 97.09% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.13% | 96.09% |
CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 90.71% | 96.37% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.32% | 95.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.12% | 86.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.97% | 89.00% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.84% | 99.17% |
CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.24% | 96.12% |
CHEMBL4208 | P20618 | Proteasome component C5 | 87.87% | 90.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.81% | 99.23% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.19% | 99.15% |
CHEMBL233 | P35372 | Mu opioid receptor | 84.44% | 97.93% |
CHEMBL236 | P41143 | Delta opioid receptor | 84.34% | 99.35% |
CHEMBL2581 | P07339 | Cathepsin D | 83.46% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.45% | 95.56% |
CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 82.89% | 97.53% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.99% | 95.89% |
CHEMBL2535 | P11166 | Glucose transporter | 81.14% | 98.75% |
CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.21% | 95.78% |
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.
Camellia sinensis |
PubChem | 56652955 |
LOTUS | LTS0234820 |
wikiData | Q104913720 |