N-[(1S,3R,7R,10S,12S,15S,17S,18R,21R,22S,23R,25S,29S)-14,18,23-trihydroxy-9,9,18,23,25-pentamethyl-5,19,24-trioxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-13-en-12-yl]acetamide
| Internal ID | ad6ad701-086a-4a85-8899-211fab721e4b |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | N-[(1S,3R,7R,10S,12S,15S,17S,18R,21R,22S,23R,25S,29S)-14,18,23-trihydroxy-9,9,18,23,25-pentamethyl-5,19,24-trioxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-13-en-12-yl]acetamide |
| SMILES (Canonical) | CC(=O)NC1CC2C(OC3C2(CC45C1=C(C6(O4)C7C(C8C(O6)C(C(=O)O8)(C)O)C(C(=O)C7(CC5)C)(C)O)O)OC(=O)C3)(C)C |
| SMILES (Isomeric) | CC(=O)N[C@H]1C[C@@H]2[C@]3(C[C@@]45C1=C([C@@]6(O4)[C@H]7[C@@H]([C@@H]8[C@H](O6)[C@@](C(=O)O8)(C)O)[C@@](C(=O)[C@]7(CC5)C)(C)O)O)[C@@H](CC(=O)O3)OC2(C)C |
| InChI | InChI=1S/C31H39NO12/c1-12(33)32-13-9-14-25(2,3)41-15-10-16(34)42-30(14,15)11-29-8-7-26(4)20-18(27(5,38)23(26)36)19-22(28(6,39)24(37)40-19)43-31(20,44-29)21(35)17(13)29/h13-15,18-20,22,35,38-39H,7-11H2,1-6H3,(H,32,33)/t13-,14-,15+,18+,19+,20-,22-,26-,27+,28+,29-,30+,31-/m0/s1 |
| InChI Key | PYUNFEXAYKBOOH-TXFVPDFUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H39NO12 |
| Molecular Weight | 617.60 g/mol |
| Exact Mass | 617.24722568 g/mol |
| Topological Polar Surface Area (TPSA) | 187.00 Ų |
| XlogP | -1.80 |
| There are no found synonyms. |
![2D Structure of N-[(1S,3R,7R,10S,12S,15S,17S,18R,21R,22S,23R,25S,29S)-14,18,23-trihydroxy-9,9,18,23,25-pentamethyl-5,19,24-trioxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-13-en-12-yl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/d0c204f0-86b8-11ee-a6d8-f7fa2c24039e.jpg "2D Structure of N-[(1S,3R,7R,10S,12S,15S,17S,18R,21R,22S,23R,25S,29S)-14,18,23-trihydroxy-9,9,18,23,25-pentamethyl-5,19,24-trioxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-13-en-12-yl]acetamide")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.57% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.13% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.73% | 99.23% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 89.65% | 95.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.53% | 91.19% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 88.42% | 95.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.60% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.71% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.52% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.34% | 97.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.18% | 96.90% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.84% | 91.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.45% | 97.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.39% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.88% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.52% | 98.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.30% | 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.
| Schisandra sphenanthera |
| PubChem | 25141318 |
| LOTUS | LTS0130629 |
| wikiData | Q105216798 |