[17-[1-(dimethylamino)ethyl]-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
| Internal ID | b874af57-1849-47a7-95ac-75c8aa6e2255 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids |
| IUPAC Name | [17-[1-(dimethylamino)ethyl]-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate |
| SMILES (Canonical) | CC(C1CCC2C1(CCC3C2CCC4C3(CC(C(C4OC(=O)C)N5C(=O)C6=CC=CC=C6C5=O)O)C)C)N(C)C |
| SMILES (Isomeric) | CC(C1CCC2C1(CCC3C2CCC4C3(CC(C(C4OC(=O)C)N5C(=O)C6=CC=CC=C6C5=O)O)C)C)N(C)C |
| InChI | InChI=1S/C33H46N2O5/c1-18(34(5)6)23-13-14-24-22-11-12-26-29(40-19(2)36)28(35-30(38)20-9-7-8-10-21(20)31(35)39)27(37)17-33(26,4)25(22)15-16-32(23,24)3/h7-10,18,22-29,37H,11-17H2,1-6H3 |
| InChI Key | YUUHBLRWEZLNID-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H46N2O5 |
| Molecular Weight | 550.70 g/mol |
| Exact Mass | 550.34067257 g/mol |
| Topological Polar Surface Area (TPSA) | 87.20 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
![2D Structure of [17-[1-(dimethylamino)ethyl]-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/22a06ce0-851b-11ee-9bd9-eb98186f5c20.jpg "2D Structure of [17-[1-(dimethylamino)ethyl]-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.18% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.61% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 96.88% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.87% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.58% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.45% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.97% | 94.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.22% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.12% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.04% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.81% | 90.17% |
| CHEMBL204 | P00734 | Thrombin | 86.75% | 96.01% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.69% | 96.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.69% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.45% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.09% | 97.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.88% | 95.93% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.67% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.37% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.29% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.54% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.02% | 91.19% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.59% | 94.78% |
| CHEMBL5028 | O14672 | ADAM10 | 80.26% | 97.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.04% | 97.28% |
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 | 75051848 |
| LOTUS | LTS0220546 |
| wikiData | Q105364974 |