3,4,5,11,12,13,21,22,23,26,27-Undecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(31),2,4,6,19,21,23,25,27,32(37),33,38-dodecaene-8,18,30,35-tetrone
| Internal ID | dfef41a8-e750-45cc-9a61-54df8d9a8f25 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 3,4,5,11,12,13,21,22,23,26,27-undecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(31),2,4,6,19,21,23,25,27,32(37),33,38-dodecaene-8,18,30,35-tetrone |
| SMILES (Canonical) | C1C2C(C(C(C(O2)O)O)O)OC(=O)C3=CC(=C(C(=C3C4=C5C6=C(C=C4)OC(=O)C7=C6C(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)OC5=O)O)O)O |
| SMILES (Isomeric) | C1C2C(C(C(C(O2)O)O)O)OC(=O)C3=CC(=C(C(=C3C4=C5C6=C(C=C4)OC(=O)C7=C6C(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)OC5=O)O)O)O |
| InChI | InChI=1S/C34H22O20/c35-9-3-7-13(22(39)20(9)37)6-1-2-11-16-15(6)32(47)54-29-18(16)19(33(48)51-11)17(24(41)25(29)42)14-8(4-10(36)21(38)23(14)40)30(45)50-5-12-28(53-31(7)46)26(43)27(44)34(49)52-12/h1-4,12,26-28,34-44,49H,5H2 |
| InChI Key | AJPZTPHLBVNXJA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H22O20 |
| Molecular Weight | 750.50 g/mol |
| Exact Mass | 750.07044309 g/mol |
| Topological Polar Surface Area (TPSA) | 337.00 Ų |
| XlogP | 0.40 |
| There are no found synonyms. |
![2D Structure of 3,4,5,11,12,13,21,22,23,26,27-Undecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(31),2,4,6,19,21,23,25,27,32(37),33,38-dodecaene-8,18,30,35-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/de6d1070-86d1-11ee-a8c7-87b235694eff.jpg "2D Structure of 3,4,5,11,12,13,21,22,23,26,27-Undecahydroxy-9,14,17,29,36-pentaoxaoctacyclo[29.8.0.02,7.010,15.019,24.025,34.028,33.032,37]nonatriaconta-1(31),2,4,6,19,21,23,25,27,32(37),33,38-dodecaene-8,18,30,35-tetrone")
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.53% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.07% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.81% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.93% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.63% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.18% | 94.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.71% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.91% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.04% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.08% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.40% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.07% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.53% | 100.00% |
| CHEMBL3194 | P02766 | Transthyretin | 82.07% | 90.71% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.00% | 91.38% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 81.87% | 95.48% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.23% | 83.57% |
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 | 163027722 |
| LOTUS | LTS0059424 |
| wikiData | Q104913331 |