(3S,8S,9R,10R,13R,14S,17R)-3-hydroxy-4,4,13,14-tetramethyl-7-oxo-17-[(2S)-4-oxopentan-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-9-carbaldehyde
| Internal ID | 916a9342-7641-4ebf-8cf8-2b6457b3619f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | (3S,8S,9R,10R,13R,14S,17R)-3-hydroxy-4,4,13,14-tetramethyl-7-oxo-17-[(2S)-4-oxopentan-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-9-carbaldehyde |
| SMILES (Canonical) | CC(CC(=O)C)C1CCC2(C1(CCC3(C2C(=O)C=C4C3CCC(C4(C)C)O)C=O)C)C |
| SMILES (Isomeric) | C[C@@H](CC(=O)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2C(=O)C=C4[C@H]3CC[C@@H](C4(C)C)O)C=O)C)C |
| InChI | InChI=1S/C27H40O4/c1-16(13-17(2)29)18-9-10-26(6)23-21(30)14-20-19(7-8-22(31)24(20,3)4)27(23,15-28)12-11-25(18,26)5/h14-16,18-19,22-23,31H,7-13H2,1-6H3/t16-,18+,19+,22-,23-,25+,26-,27+/m0/s1 |
| InChI Key | NBODFSYIUFTBQG-KZPLVALHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O4 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 71.40 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of (3S,8S,9R,10R,13R,14S,17R)-3-hydroxy-4,4,13,14-tetramethyl-7-oxo-17-[(2S)-4-oxopentan-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-9-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/3bc41050-83f0-11ee-bd92-f7ee08c3229e.jpg "2D Structure of (3S,8S,9R,10R,13R,14S,17R)-3-hydroxy-4,4,13,14-tetramethyl-7-oxo-17-[(2S)-4-oxopentan-2-yl]-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-9-carbaldehyde")
| 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 | 98.09% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.34% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.60% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.53% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.87% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.13% | 94.45% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 87.80% | 94.78% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.24% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.30% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.11% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.50% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.47% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.96% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.77% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.73% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.91% | 95.89% |
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.
| Momordica charantia |
| PubChem | 162895845 |
| LOTUS | LTS0140523 |
| wikiData | Q105176879 |