(1R,3S,7S,10R,12R,13S,15R,17R,18S,21S,22R,23S,25R,29R)-12,18-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 | c0f3483c-1de6-4b4e-a127-5fd4527436af |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | (1R,3S,7S,10R,12R,13S,15R,17R,18S,21S,22R,23S,25R,29R)-12,18-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) | CC1C2C3C(C(C(=O)O3)(C)O)OC45C2C(C1=O)(CCC6(O4)CC78C(CC(C6C5=O)O)C(OC7CC(=O)O8)(C)C)C |
| SMILES (Isomeric) | C[C@H]1[C@H]2[C@H]3[C@H]([C@](C(=O)O3)(C)O)O[C@]45[C@H]2[C@](C1=O)(CC[C@@]6(O4)C[C@]78[C@H](C[C@H]([C@@H]6C5=O)O)C(O[C@H]7CC(=O)O8)(C)C)C |
| InChI | InChI=1S/C29H36O11/c1-11-16-18-22(26(5,35)23(34)36-18)39-29-19(16)25(4,20(11)32)6-7-27(40-29)10-28-13(8-12(30)17(27)21(29)33)24(2,3)37-14(28)9-15(31)38-28/h11-14,16-19,22,30,35H,6-10H2,1-5H3/t11-,12+,13+,14-,16-,17+,18-,19+,22+,25+,26-,27+,28-,29+/m0/s1 |
| InChI Key | RBGYXAFWYMVSEF-QNZLPYKPSA-N |
| Popularity | 0 references 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 (1R,3S,7S,10R,12R,13S,15R,17R,18S,21S,22R,23S,25R,29R)-12,18-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/2023/11/86b2fba0-84e7-11ee-a6eb-17c8aaa01b33.jpg "2D Structure of (1R,3S,7S,10R,12R,13S,15R,17R,18S,21S,22R,23S,25R,29R)-12,18-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 | 99.15% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.66% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.53% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.68% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.98% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.31% | 89.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 88.03% | 95.92% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.30% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.62% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.37% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.07% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.66% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.32% | 98.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.68% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.67% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.55% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.07% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.06% | 95.50% |
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 |
| PubChem | 21599997 |
| LOTUS | LTS0208871 |
| wikiData | Q105233111 |