2-[(4R,5R,7S,8S,11S,12S,13R,21S)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid
| Internal ID | 5d89722a-d7be-4aaf-9c2c-446f0d426a01 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 2-[(4R,5R,7S,8S,11S,12S,13R,21S)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)O)O)C(=O)OC2C3C(C(C(O2)CO)OC(=O)C(C4C(C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)O)CC(=O)O)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@H]3[C@H]([C@@H]([C@@H](O2)CO)OC(=O)[C@H]([C@@H]4[C@H](C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)O)CC(=O)O)O |
| InChI | InChI=1S/C27H24O19/c28-5-12-20-19(37)22(27(42-12)46-23(38)6-1-9(29)16(34)10(30)2-6)45-24(39)7-3-11(31)17(35)21-15(7)14(18(36)26(41)44-21)8(4-13(32)33)25(40)43-20/h1-3,8,12,14,18-20,22,27-31,34-37H,4-5H2,(H,32,33)/t8-,12-,14-,18+,19-,20+,22+,27+/m0/s1 |
| InChI Key | HPQIRFXIDGVWBA-BDIRDABYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H24O19 |
| Molecular Weight | 652.50 g/mol |
| Exact Mass | 652.09117853 g/mol |
| Topological Polar Surface Area (TPSA) | 314.00 Ų |
| XlogP | -1.70 |
| There are no found synonyms. |
![2D Structure of 2-[(4R,5R,7S,8S,11S,12S,13R,21S)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1973a630-8555-11ee-8840-c5f265092d43.jpg "2D Structure of 2-[(4R,5R,7S,8S,11S,12S,13R,21S)-13,17,18,21-tetrahydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid")
| 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 | 99.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.32% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.57% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.12% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.99% | 95.56% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.87% | 83.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.55% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.54% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.25% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 86.63% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.32% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.29% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.79% | 99.15% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.85% | 97.36% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.88% | 92.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.85% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.47% | 86.92% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.55% | 97.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.27% | 96.37% |
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.
| Phyllanthus emblica |
| PubChem | 163192999 |
| LOTUS | LTS0118617 |
| wikiData | Q105031823 |