(4S,5S,10S,13R,14S,17R)-17-[(2R)-6-methoxy-5-methylideneheptan-2-yl]-4,10,13-trimethyl-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
| Internal ID | 6598b059-e919-4a09-be31-dce9df2e1384 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (4S,5S,10S,13R,14S,17R)-17-[(2R)-6-methoxy-5-methylideneheptan-2-yl]-4,10,13-trimethyl-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H44O3/c1-17(20(4)32-7)8-9-18(2)22-12-13-24-21-10-11-23-19(3)25(30)14-15-28(23,5)27(21)26(31)16-29(22,24)6/h18-20,22-24H,1,8-16H2,2-7H3/t18-,19+,20?,22-,23+,24-,28+,29-/m1/s1 |
| InChI Key | JXSXNLFBDRMAEX-UKHACHFISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H44O3 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
![2D Structure of (4S,5S,10S,13R,14S,17R)-17-[(2R)-6-methoxy-5-methylideneheptan-2-yl]-4,10,13-trimethyl-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/c6c72760-86a3-11ee-a8b2-d1466da643b4.jpg "2D Structure of (4S,5S,10S,13R,14S,17R)-17-[(2R)-6-methoxy-5-methylideneheptan-2-yl]-4,10,13-trimethyl-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.50% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.09% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.54% | 91.11% |
| CHEMBL4072 | P07858 | Cathepsin B | 97.27% | 93.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.55% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.25% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.24% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.56% | 97.79% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.12% | 93.04% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.99% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.65% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.55% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.23% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.97% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.80% | 98.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.10% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.86% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.62% | 91.19% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 80.83% | 91.23% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.76% | 99.23% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.65% | 92.88% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.63% | 91.07% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.61% | 97.93% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.59% | 94.78% |
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.
| There are no matching plants. |
| PubChem | 139585014 |
| LOTUS | LTS0085544 |
| wikiData | Q105136778 |