CID 16169987
| Internal ID | c5d05255-821b-480b-8d1b-8bfc035ff717 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Complex tannins |
| IUPAC Name | |
| SMILES (Canonical) | C1C(C(OC2=C1C(=CC(=C2C3C4C(OC(=O)C5=CC(=C(C(=C5C6=C(C3=C(C(=C6O)O)O)C(=O)O4)O)O)O)C7C(COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)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]4[C@@H](OC(=O)C5=CC(=C(C(=C5C6=C(C3=C(C(=C6O)O)O)C(=O)O4)O)O)O)[C@H]7[C@@H](COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O |
| InChI | InChI=1S/C56H40O31/c57-18-2-1-12(3-20(18)59)47-27(66)6-14-19(58)10-21(60)32(48(14)84-47)35-34-36-33(44(74)46(76)45(34)75)31-17(9-26(65)40(70)43(31)73)55(80)87-51(50(35)86-56(36)81)49-28(83-52(77)13-4-22(61)37(67)23(62)5-13)11-82-53(78)15-7-24(63)38(68)41(71)29(15)30-16(54(79)85-49)8-25(64)39(69)42(30)72/h1-5,7-10,27-28,35,47,49-51,57-76H,6,11H2/t27-,28+,35-,47+,49+,50-,51-/m0/s1 |
| InChI Key | MRRHAYNXHYEUOD-XZGDLDDWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C56H40O31 |
| Molecular Weight | 1208.90 g/mol |
| Exact Mass | 1208.15535447 g/mol |
| Topological Polar Surface Area (TPSA) | 545.00 Ų |
| XlogP | 3.30 |
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.75% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.66% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.86% | 89.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 93.21% | 83.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.79% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.35% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.87% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.52% | 98.95% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 90.89% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 90.61% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.74% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.50% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.10% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.06% | 95.89% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.36% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.27% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.09% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.76% | 96.09% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 85.66% | 96.37% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.67% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.18% | 90.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.32% | 97.21% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.99% | 92.67% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.48% | 100.00% |
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.
| Juglans regia |
| Melaleuca squarrosa |
| PubChem | 16169987 |
| LOTUS | LTS0162292 |
| wikiData | Q105170870 |