(18-Hydroxy-9,9,18,23,25-pentamethyl-5,14,19,24-tetraoxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosan-12-yl) acetate
| Internal ID | 6dc0fde9-6f6a-4cff-a1d8-da5d9bde571c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | (18-hydroxy-9,9,18,23,25-pentamethyl-5,14,19,24-tetraoxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosan-12-yl) acetate |
| SMILES (Canonical) | CC1C2C3C(C(C(=O)O3)(C)O)OC45C2C(C1=O)(CCC6(O4)CC78C(CC(C6C5=O)OC(=O)C)C(OC7CC(=O)O8)(C)C)C |
| SMILES (Isomeric) | CC1C2C3C(C(C(=O)O3)(C)O)OC45C2C(C1=O)(CCC6(O4)CC78C(CC(C6C5=O)OC(=O)C)C(OC7CC(=O)O8)(C)C)C |
| InChI | InChI=1S/C31H38O12/c1-12-18-20-24(28(6,37)25(36)39-20)42-31-21(18)27(5,22(12)34)7-8-29(43-31)11-30-15(9-14(38-13(2)32)19(29)23(31)35)26(3,4)40-16(30)10-17(33)41-30/h12,14-16,18-21,24,37H,7-11H2,1-6H3 |
| InChI Key | JQCBDAJOSGSDLH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H38O12 |
| Molecular Weight | 602.60 g/mol |
| Exact Mass | 602.23632664 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 0.40 |
| There are no found synonyms. |
![2D Structure of (18-Hydroxy-9,9,18,23,25-pentamethyl-5,14,19,24-tetraoxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosan-12-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a11ff000-8615-11ee-a421-c95478497767.jpg "2D Structure of (18-Hydroxy-9,9,18,23,25-pentamethyl-5,14,19,24-tetraoxo-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacosan-12-yl) acetate")
| 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 | 98.78% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.08% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.83% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.69% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.95% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.60% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.36% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.90% | 97.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.81% | 97.28% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.75% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.05% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.43% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.89% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.82% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.22% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.59% | 95.50% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.28% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.25% | 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 lancifolia |
| PubChem | 75298262 |
| LOTUS | LTS0203235 |
| wikiData | Q105133426 |