ipomoeassin C
| Internal ID | fad7efd9-ceef-4edc-b6b3-8a7c5426e003 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [(1S,3R,4S,5R,6R,8R,10S,16S,23R,24R,25R,26R)-5-acetyloxy-4,16,26-trihydroxy-6-methyl-17,20-dioxo-24-[(E)-3-phenylprop-2-enoyl]oxy-10-propyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-25-yl] (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | CCCC1CCCCCC(C(=O)CCC(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3O1)C)OC(=O)C)O)O)OC(=O)C(=CC)C)OC(=O)C=CC4=CC=CC=C4)O |
| SMILES (Isomeric) | CCC[C@H]1CCCCC[C@@H](C(=O)CCC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@H]([C@H](O[C@H]3O1)C)OC(=O)C)O)O)OC(=O)/C(=C/C)/C)OC(=O)/C=C/C4=CC=CC=C4)O |
| InChI | InChI=1S/C42H58O16/c1-6-14-28-17-12-9-13-18-29(44)30(45)20-22-32(46)51-23-31-37(56-33(47)21-19-27-15-10-8-11-16-27)38(57-40(50)24(3)7-2)35(49)41(55-31)58-39-34(48)36(53-26(5)43)25(4)52-42(39)54-28/h7-8,10-11,15-16,19,21,25,28-29,31,34-39,41-42,44,48-49H,6,9,12-14,17-18,20,22-23H2,1-5H3/b21-19+,24-7+/t25-,28+,29+,31-,34+,35-,36+,37-,38-,39-,41+,42+/m1/s1 |
| InChI Key | RTVXDHYKIASJTP-NXNWMAFXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C42H58O16 |
| Molecular Weight | 818.90 g/mol |
| Exact Mass | 818.37248576 g/mol |
| Topological Polar Surface Area (TPSA) | 220.00 Ų |
| XlogP | 4.00 |
| CHEMBL505295 |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.41% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.08% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.80% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.05% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.24% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.87% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.41% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.64% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.81% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.22% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.11% | 92.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.97% | 93.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.21% | 83.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.70% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.39% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.07% | 93.99% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.47% | 91.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.78% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.77% | 95.50% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.80% | 90.24% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.25% | 96.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.40% | 100.00% |
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.
| Ipomoea squamosa |
| PubChem | 11170336 |
| LOTUS | LTS0190793 |
| wikiData | Q105245453 |