Emblicanin B
| Internal ID | 9518ec3d-d35f-4acc-9d76-cb20b7767950 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (1R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-2(19),5,7,9,11,13,15,26,28,30,32,34,36-tridecaene-4,17,20,25,38-pentone |
| SMILES (Canonical) | C1C2C(C3=C(C(=O)O2)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@@H]2[C@H](C3=C(C(=O)O2)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O |
| InChI | InChI=1S/C34H20O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27,35-46H,5H2/t14-,27-/m1/s1 |
| InChI Key | JNSDMRUXOVAXNP-LOKFHWFJSA-N |
| Popularity | 34 references in papers |
| Molecular Formula | C34H20O22 |
| Molecular Weight | 780.50 g/mol |
| Exact Mass | 780.04462226 g/mol |
| Topological Polar Surface Area (TPSA) | 374.00 Ų |
| XlogP | 1.30 |
| 91J5AHD9BM |
| D- Erythro-hex-2-enonic acid |
| 180465-45-6 |
| UNII-91J5AHD9BM |
| (1R,22R)-7,8,9,12,13,14,28,29,30,33,34,35-Dodecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-2(19),5,7,9,11,13,15,26,28,30,32,34,36-tridecaene-4,17,20,25,38-pentone |
| D-Erythro-hex-2-enonic acid, delta-lactone, cyclic 2,3:4,6-bis((1S)-4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) |
| CHEBI:176702 |
| Q27271405 |
| D-ERYTHRO-HEX-2-ENONIC ACID, .DELTA.-LACTONE, CYCLIC 2,3:4,6-BIS((1S)-4,4',5,5',6,6'-HEXAHYDROXY(1,1'-BIPHENYL)-2,2'-DICARBOXYLATE) |
| 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 | 99.46% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.90% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.91% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.91% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.95% | 89.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 90.08% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.69% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.61% | 96.21% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.66% | 83.57% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.37% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.92% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.19% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.83% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.19% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.24% | 94.73% |
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 | 119058017 |
| LOTUS | LTS0259430 |
| wikiData | Q27271405 |