29-(Carboxymethyl)-13,14,15,18,19,20,31,34,35-nonahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaene-31-carboxylic acid
| Internal ID | 71d598f0-ffd8-4ec2-82d6-1c9e7546c87d |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 29-(carboxymethyl)-13,14,15,18,19,20,31,34,35-nonahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaene-31-carboxylic acid |
| SMILES (Canonical) | C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(O6)(C(=O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O |
| SMILES (Isomeric) | C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(O6)(C(=O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O |
| InChI | InChI=1S/C41H30O28/c42-13-1-8(2-14(43)24(13)49)34(55)68-39-33-32-30(65-38(59)12(6-19(47)48)23-22-11(37(58)67-33)5-17(46)27(52)31(22)69-41(23,62)40(60)61)18(64-39)7-63-35(56)9-3-15(44)25(50)28(53)20(9)21-10(36(57)66-32)4-16(45)26(51)29(21)54/h1-5,12,18,23,30,32-33,39,42-46,49-54,62H,6-7H2,(H,47,48)(H,60,61) |
| InChI Key | JPFWNDBMKIVWMS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H30O28 |
| Molecular Weight | 970.70 g/mol |
| Exact Mass | 970.09236030 g/mol |
| Topological Polar Surface Area (TPSA) | 467.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of 29-(Carboxymethyl)-13,14,15,18,19,20,31,34,35-nonahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaene-31-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/85555160-8597-11ee-961c-d550094cbe8f.jpg "2D Structure of 29-(Carboxymethyl)-13,14,15,18,19,20,31,34,35-nonahydroxy-2,10,23,28-tetraoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,32-hexaoxaheptacyclo[28.6.1.04,25.07,26.011,16.017,22.033,37]heptatriaconta-1(36),11,13,15,17,19,21,33(37),34-nonaene-31-carboxylic 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 | 99.21% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.24% | 91.49% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.49% | 95.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.69% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.43% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.67% | 98.95% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 90.35% | 97.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.21% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.51% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.32% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.23% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.92% | 96.09% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.21% | 83.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.65% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.29% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.19% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.16% | 99.17% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.82% | 91.71% |
| CHEMBL3194 | P02766 | Transthyretin | 81.67% | 90.71% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.13% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.96% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.83% | 91.07% |
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 | 75049210 |
| LOTUS | LTS0120717 |
| wikiData | Q105132703 |