(3R,4S)-4-[(2R)-3-carboxy-1-[[(1R,19R,21R,22S,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-1-oxopropan-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
| Internal ID | bb2d604e-1fad-4611-ad00-7f62acb11c9f |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (3R,4S)-4-[(2R)-3-carboxy-1-[[(1R,19R,21R,22S,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-1-oxopropan-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid |
| SMILES (Canonical) | C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C(CC(=O)O)C6C(OC(=O)C7=CC(=C(C(=C67)O)O)O)C(=O)O |
| SMILES (Isomeric) | C1[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)[C@H](CC(=O)O)[C@@H]6[C@@H](OC(=O)C7=CC(=C(C(=C67)O)O)O)C(=O)O |
| InChI | InChI=1S/C41H32O28/c42-13-1-8(2-14(43)24(13)49)36(59)69-41-31(56)34-32(66-40(63)12(6-19(47)48)23-22-11(5-17(46)27(52)30(22)55)38(61)67-33(23)35(57)58)18(65-41)7-64-37(60)9-3-15(44)25(50)28(53)20(9)21-10(39(62)68-34)4-16(45)26(51)29(21)54/h1-5,12,18,23,31-34,41-46,49-56H,6-7H2,(H,47,48)(H,57,58)/t12-,18-,23+,31+,32-,33-,34-,41-/m1/s1 |
| InChI Key | MEUUWCKGFAIYFH-ZNJHZESWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H32O28 |
| Molecular Weight | 972.70 g/mol |
| Exact Mass | 972.10801036 g/mol |
| Topological Polar Surface Area (TPSA) | 478.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of (3R,4S)-4-[(2R)-3-carboxy-1-[[(1R,19R,21R,22S,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-1-oxopropan-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/0712a2b0-8657-11ee-8af4-13a7919aa3d3.jpg "2D Structure of (3R,4S)-4-[(2R)-3-carboxy-1-[[(1R,19R,21R,22S,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-1-oxopropan-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-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 | 99.23% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.10% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.39% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.39% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.30% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.76% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.75% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.36% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 87.05% | 90.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.03% | 96.38% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.56% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.06% | 95.89% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.26% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.90% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.80% | 91.19% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.40% | 83.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.38% | 95.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.81% | 92.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.79% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.15% | 97.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.73% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.37% | 99.23% |
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 | 163187374 |
| LOTUS | LTS0077114 |
| wikiData | Q105162426 |