4,5,6,17,18,19,22,23,24,30,38,39,45,46-Tetradecahydroxy-2,10,13,28,31,34,41-heptaoxanonacyclo[34.10.2.03,8.011,32.012,29.015,20.021,26.040,48.043,47]octatetraconta-1(47),3,5,7,15,17,19,21,23,25,36,38,40(48),43,45-pentadecaene-9,14,27,35,42-pentone
| Internal ID | 14432037-1919-47ed-90d9-fd3fdfe9202b |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 4,5,6,17,18,19,22,23,24,30,38,39,45,46-tetradecahydroxy-2,10,13,28,31,34,41-heptaoxanonacyclo[34.10.2.03,8.011,32.012,29.015,20.021,26.040,48.043,47]octatetraconta-1(47),3,5,7,15,17,19,21,23,25,36,38,40(48),43,45-pentadecaene-9,14,27,35,42-pentone |
| SMILES (Canonical) | C1C2C(C3C(C(O2)O)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(=C6OC7=C8C(=CC(=C7O)O)C(=O)OC9=C8C(=CC(=C9O)O)C(=O)O1)O)O)O |
| SMILES (Isomeric) | C1C2C(C3C(C(O2)O)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(=C6OC7=C8C(=CC(=C7O)O)C(=O)OC9=C8C(=CC(=C9O)O)C(=O)O1)O)O)O |
| InChI | InChI=1S/C41H26O26/c42-12-1-7-18(27(52)22(12)47)19-8(2-13(43)23(48)28(19)53)38(57)67-35-34(66-37(7)56)31-17(62-41(35)60)6-61-36(55)9-3-15(45)26(51)33-20(9)21-10(39(58)65-33)4-16(46)25(50)32(21)63-30-11(40(59)64-31)5-14(44)24(49)29(30)54/h1-5,17,31,34-35,41-54,60H,6H2 |
| InChI Key | CRBXXKOLQPIQBF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H26O26 |
| Molecular Weight | 934.60 g/mol |
| Exact Mass | 934.07123093 g/mol |
| Topological Polar Surface Area (TPSA) | 433.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of 4,5,6,17,18,19,22,23,24,30,38,39,45,46-Tetradecahydroxy-2,10,13,28,31,34,41-heptaoxanonacyclo[34.10.2.03,8.011,32.012,29.015,20.021,26.040,48.043,47]octatetraconta-1(47),3,5,7,15,17,19,21,23,25,36,38,40(48),43,45-pentadecaene-9,14,27,35,42-pentone](https://plantaedb.com/storage/docs/compounds/2023/11/1f586a80-85e9-11ee-a526-fb5636918f3e.jpg "2D Structure of 4,5,6,17,18,19,22,23,24,30,38,39,45,46-Tetradecahydroxy-2,10,13,28,31,34,41-heptaoxanonacyclo[34.10.2.03,8.011,32.012,29.015,20.021,26.040,48.043,47]octatetraconta-1(47),3,5,7,15,17,19,21,23,25,36,38,40(48),43,45-pentadecaene-9,14,27,35,42-pentone")
| 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 | 99.54% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.17% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.60% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.48% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.91% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.72% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.12% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.42% | 97.21% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.26% | 99.15% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.05% | 89.34% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.47% | 89.63% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.09% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.15% | 100.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.49% | 91.71% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.28% | 96.00% |
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.
| Alnus sieboldiana |
| PubChem | 5317589 |
| LOTUS | LTS0075635 |
| wikiData | Q104968438 |