(1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,22S,23R,25S,29S)-12,23-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone
| Internal ID | 16cfeb13-e641-4cfd-8cf6-e485122c4561 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | (1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,22S,23R,25S,29S)-12,23-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone |
| SMILES (Canonical) | CC1C2C(C3C4C(CCC56CC78C(CC(C5C(=O)C4(O2)O6)O)C(OC7CC(=O)O8)(C)C)(C(=O)C3(C)O)C)OC1=O |
| SMILES (Isomeric) | C[C@H]1[C@@H]2[C@@H]([C@@H]3[C@H]4[C@](CC[C@]56C[C@@]78[C@@H](C[C@@H]([C@H]5C(=O)[C@@]4(O2)O6)O)C(O[C@@H]7CC(=O)O8)(C)C)(C(=O)[C@]3(C)O)C)OC1=O |
| InChI | InChI=1S/C29H36O11/c1-11-18-19(36-22(11)33)17-20-25(4,23(34)26(17,5)35)6-7-27-10-28-13(24(2,3)37-14(28)9-15(31)38-28)8-12(30)16(27)21(32)29(20,39-18)40-27/h11-14,16-20,30,35H,6-10H2,1-5H3/t11-,12-,13-,14+,16-,17+,18+,19+,20-,25-,26+,27-,28+,29-/m0/s1 |
| InChI Key | ZFXZLDAKWUSRFA-OYMUWRRYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H36O11 |
| Molecular Weight | 560.60 g/mol |
| Exact Mass | 560.22576196 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of (1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,22S,23R,25S,29S)-12,23-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/2464bad0-8196-11ee-8151-430dbbf44b76.jpg "2D Structure of (1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,22S,23R,25S,29S)-12,23-dihydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosane-5,14,19,24-tetrone")
| 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 | 99.25% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.62% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.91% | 96.61% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.24% | 98.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.73% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.69% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.94% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.83% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.11% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.10% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.46% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.24% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.78% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.91% | 86.33% |
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 lancifolia |
| Schisandra propinqua |
| Schisandra rubriflora |
| PubChem | 134842910 |
| LOTUS | LTS0087445 |
| wikiData | Q105374909 |