[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxy-2-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)benzoate
| Internal ID | 9ffc626c-7635-4816-8eea-18020d6608a9 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxy-2-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)benzoate |
| SMILES (Canonical) | C1=C2C3=C(C(=C1O)O)OC(=O)C4=C3C(=C(C(=C4C5=C(C(=C(C=C5C(=O)OC6C(OC(C(C6O)O)O)CO)O)O)O)O)O)OC2=O |
| SMILES (Isomeric) | C1=C2C3=C(C(=C1O)O)OC(=O)C4=C3C(=C(C(=C4C5=C(C(=C(C=C5C(=O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O)CO)O)O)O)O)O)OC2=O |
| InChI | InChI=1S/C27H20O18/c28-3-8-21(19(36)20(37)27(41)42-8)43-24(38)4-1-6(29)14(31)16(33)9(4)11-13-12-10-5(25(39)44-23(12)18(35)17(11)34)2-7(30)15(32)22(10)45-26(13)40/h1-2,8,19-21,27-37,41H,3H2/t8-,19-,20-,21-,27+/m1/s1 |
| InChI Key | KLGPORNWEXMEEM-MZMJHEIMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H20O18 |
| Molecular Weight | 632.40 g/mol |
| Exact Mass | 632.06496378 g/mol |
| Topological Polar Surface Area (TPSA) | 311.00 Ų |
| XlogP | -1.20 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxy-2-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/13a5ba20-861e-11ee-90c7-9d69385aeb46.jpg "2D Structure of [(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxy-2-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)benzoate")
| 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 | 99.69% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.68% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.77% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.79% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.66% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.14% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.39% | 86.92% |
| CHEMBL3194 | P02766 | Transthyretin | 88.48% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.46% | 94.73% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.97% | 96.21% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 84.84% | 95.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.47% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.08% | 99.15% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.52% | 94.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.40% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.36% | 97.36% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.80% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.68% | 95.89% |
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.
| Terminalia chebula |
| PubChem | 162950715 |
| LOTUS | LTS0075699 |
| wikiData | Q105142606 |