1-[17-[1-(Dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one
| Internal ID | 41e5a642-6797-44f9-8343-281f2c3f892d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | 1-[17-[1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one |
| SMILES (Canonical) | CC(C)C1CN(C1=O)C2CCC3(C4CCC5(C(C4CCC3C2=O)CC(C5C(C)N(C)C)O)C)C |
| SMILES (Isomeric) | CC(C)C1CN(C1=O)C2CCC3(C4CCC5(C(C4CCC3C2=O)CC(C5C(C)N(C)C)O)C)C |
| InChI | InChI=1S/C29H48N2O3/c1-16(2)19-15-31(27(19)34)23-11-13-28(4)20-10-12-29(5)22(18(20)8-9-21(28)26(23)33)14-24(32)25(29)17(3)30(6)7/h16-25,32H,8-15H2,1-7H3 |
| InChI Key | CZSDSCGXOOKZPH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48N2O3 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.36649340 g/mol |
| Topological Polar Surface Area (TPSA) | 60.80 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of 1-[17-[1-(Dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/8ae51d10-8698-11ee-ba26-65dc95d3f4ff.jpg "2D Structure of 1-[17-[1-(Dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-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 | 98.66% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.68% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 95.52% | 96.43% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.15% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.62% | 96.38% |
| CHEMBL204 | P00734 | Thrombin | 92.74% | 96.01% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.25% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.41% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.38% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.28% | 93.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 90.78% | 91.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.78% | 82.69% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.81% | 97.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.69% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.60% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.87% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.73% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.20% | 100.00% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 86.45% | 98.77% |
| CHEMBL238 | Q01959 | Dopamine transporter | 85.48% | 95.88% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.47% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.39% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.06% | 97.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.85% | 90.08% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 84.21% | 94.78% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.51% | 91.19% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.21% | 97.50% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 82.91% | 96.03% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.68% | 93.03% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.64% | 98.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.29% | 89.00% |
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.
| Pachysandra procumbens |
| PubChem | 73195502 |
| LOTUS | LTS0192934 |
| wikiData | Q104973116 |