(8,9,10,13,14,20,21,22,26,27,30,31,32,47-Tetradecahydroxy-5,17,35,40,45-pentaoxo-4,16,24,36,39,46-hexaoxanonacyclo[23.11.6.42,12.13,7.06,11.018,23.028,41.029,34.015,44]heptatetraconta-6(11),7,9,12(43),13,15(44),18,20,22,25,27,29,31,33,41-pentadecaen-37-yl) 3,4,5-trihydroxybenzoate
| Internal ID | 34c9972b-f482-4aac-993a-42685f09c230 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | (8,9,10,13,14,20,21,22,26,27,30,31,32,47-tetradecahydroxy-5,17,35,40,45-pentaoxo-4,16,24,36,39,46-hexaoxanonacyclo[23.11.6.42,12.13,7.06,11.018,23.028,41.029,34.015,44]heptatetraconta-6(11),7,9,12(43),13,15(44),18,20,22,25,27,29,31,33,41-pentadecaen-37-yl) 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1C(C2C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=CC(=C(C(=C6O)O)OC(=O)C7=CC(=C(C(=C7OC8=C(C(=C(C(=C8)C(=O)O1)C9=C(C(=C(C=C9C(=O)O2)O)O)O)O)O)O)O)O)C(=O)O3)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O |
| SMILES (Isomeric) | C1C(C2C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=CC(=C(C(=C6O)O)OC(=O)C7=CC(=C(C(=C7OC8=C(C(=C(C(=C8)C(=O)O1)C9=C(C(=C(C=C9C(=O)O2)O)O)O)O)O)O)O)O)C(=O)O3)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O |
| InChI | InChI=1S/C48H30O30/c49-14-1-8(2-15(50)26(14)54)43(66)74-19-7-72-44(67)11-6-18-29(57)31(59)22(11)21-10(4-16(51)27(55)30(21)58)45(68)76-40(19)42-41-34(62)24-23(48(71)77-41)20(32(60)35(63)33(24)61)9-3-12(46(69)78-42)39(36(64)25(9)53)75-47(70)13-5-17(52)28(56)37(65)38(13)73-18/h1-6,19,34,40-42,49-65H,7H2 |
| InChI Key | OYXBALSINKQUGE-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C48H30O30 |
| Molecular Weight | 1086.70 g/mol |
| Exact Mass | 1086.08218953 g/mol |
| Topological Polar Surface Area (TPSA) | 511.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of (8,9,10,13,14,20,21,22,26,27,30,31,32,47-Tetradecahydroxy-5,17,35,40,45-pentaoxo-4,16,24,36,39,46-hexaoxanonacyclo[23.11.6.42,12.13,7.06,11.018,23.028,41.029,34.015,44]heptatetraconta-6(11),7,9,12(43),13,15(44),18,20,22,25,27,29,31,33,41-pentadecaen-37-yl) 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/223ef090-875c-11ee-a664-23c16ea2e50c.jpg "2D Structure of (8,9,10,13,14,20,21,22,26,27,30,31,32,47-Tetradecahydroxy-5,17,35,40,45-pentaoxo-4,16,24,36,39,46-hexaoxanonacyclo[23.11.6.42,12.13,7.06,11.018,23.028,41.029,34.015,44]heptatetraconta-6(11),7,9,12(43),13,15(44),18,20,22,25,27,29,31,33,41-pentadecaen-37-yl) 3,4,5-trihydroxybenzoate")
| 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 | 99.23% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.07% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.53% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.54% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.33% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.26% | 99.23% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 91.20% | 83.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.45% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.92% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.21% | 98.75% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 89.01% | 83.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.93% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.33% | 86.33% |
| CHEMBL1993 | P26358 | DNA (cytosine-5)-methyltransferase 1 | 85.67% | 95.44% |
| CHEMBL3194 | P02766 | Transthyretin | 85.54% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.51% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.09% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.76% | 97.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.40% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.64% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.44% | 91.19% |
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.
| Stachyurus praecox |
| PubChem | 163192505 |
| LOTUS | LTS0133868 |
| wikiData | Q104397086 |