4-Hydroxy-4,5-dimethyl-7-(5,6,17-trihydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxabicyclo[3.2.1]octan-3-one
| Internal ID | d403c3e1-a41d-4b54-8e48-348670227a43 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | 4-hydroxy-4,5-dimethyl-7-(5,6,17-trihydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxabicyclo[3.2.1]octan-3-one |
| SMILES (Canonical) | CC12CCC3C(C1CCC2(C4CC5(CC4OC(=O)C5(C)O)C)O)CC(C6(C3(C(=O)C=CC6)C)O)O |
| SMILES (Isomeric) | CC12CCC3C(C1CCC2(C4CC5(CC4OC(=O)C5(C)O)C)O)CC(C6(C3(C(=O)C=CC6)C)O)O |
| InChI | InChI=1S/C28H40O7/c1-23-13-18(19(14-23)35-22(31)26(23,4)32)27(33)11-8-16-15-12-21(30)28(34)9-5-6-20(29)25(28,3)17(15)7-10-24(16,27)2/h5-6,15-19,21,30,32-34H,7-14H2,1-4H3 |
| InChI Key | APBXZPBHXNENAA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O7 |
| Molecular Weight | 488.60 g/mol |
| Exact Mass | 488.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of 4-Hydroxy-4,5-dimethyl-7-(5,6,17-trihydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxabicyclo[3.2.1]octan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/5cd499f0-8651-11ee-ae6f-49fdc5fc57f5.jpg "2D Structure of 4-Hydroxy-4,5-dimethyl-7-(5,6,17-trihydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxabicyclo[3.2.1]octan-3-one")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.76% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.99% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.16% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.08% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.56% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.83% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.76% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.74% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.54% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.18% | 96.77% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.15% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.71% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.96% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.71% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.70% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.67% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.45% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.40% | 92.62% |
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.
| Saracha nigribaccata |
| PubChem | 162934042 |
| LOTUS | LTS0206294 |
| wikiData | Q104916175 |