CID 16169190
| Internal ID | 2ec86ecb-032c-4c56-9c51-a1faca7c8b31 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | |
| SMILES (Canonical) | C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4OC5=CC(=CC(=C5O)O)C(=O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O3)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O |
| SMILES (Isomeric) | C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4OC5=CC(=CC(=C5O)O)C(=O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O3)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O |
| InChI | InChI=1S/C48H32O31/c49-15-1-9(42(66)67)2-21(27(15)55)74-38-14(7-20(54)32(60)37(38)65)47(72)79-48-41-40(77-45(70)12-5-18(52)30(58)35(63)25(12)26-13(46(71)78-41)6-19(53)31(59)36(26)64)39-22(75-48)8-73-43(68)10-3-16(50)28(56)33(61)23(10)24-11(44(69)76-39)4-17(51)29(57)34(24)62/h1-7,22,39-41,48-65H,8H2,(H,66,67) |
| InChI Key | WGJXEOWVZFMOMC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H32O31 |
| Molecular Weight | 1104.70 g/mol |
| Exact Mass | 1104.09275422 g/mol |
| Topological Polar Surface Area (TPSA) | 531.00 Ų |
| XlogP | 2.40 |
| 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 | 97.16% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 95.04% | 90.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.84% | 97.21% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.37% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.10% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.66% | 95.56% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 90.90% | 94.42% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.40% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.13% | 99.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.88% | 83.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.44% | 99.15% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.70% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.63% | 94.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.42% | 95.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.38% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.33% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.09% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.06% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.33% | 95.89% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 83.06% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.58% | 89.34% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.53% | 98.75% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.26% | 83.57% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.65% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.10% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.68% | 94.73% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.44% | 91.71% |
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.
| Agrimonia pilosa |
| Rosa laevigata |
| PubChem | 16169190 |
| LOTUS | LTS0208883 |
| wikiData | Q105304569 |