| Compound Information | SONAR Target prediction |
| Name: | Deoxycorticosterone |
| Unique Identifier: | Prest1158 |
| MolClass: | Checkout models in ver1.5 and ver1.0 |
| Molecular Formula: | C21H30O3 |
| Molecular Weight: | 303.247 g/mol |
| X log p: | 1.657 (online calculus) |
| Lipinksi Failures | 0 |
| TPSA | 34.14 |
| Hydrogen Bond Donor Count: | 0 |
| Hydrogen Bond Acceptors Count: | 3 |
| Rotatable Bond Count: | 2 |
| Canonical Smiles: | CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2C(=O)CO |
| Generic_name: | Medroxyprogesterone |
| Chemical_iupac_name: | 17-acetyl-17-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradeca hydrocyclopenta[a]phenanthren-3-one |
| Drug_type: | Approved Drug |
| Kegg_compound_id: | C07119 |
| Drugbank_id: | APRD00627 |
| Melting_point: | 220 - 223.5 oC |
| H2o_solubility: | 22.2mg/L |
| Logp: | 3.606 |
| Cas_registry_number: | 520-85-4 |
| Drug_category: | Contraceptives; Progestins; ATC:G03AC06; ATC:G03DA02; ATC:L02AB02 |
| Indication: | Contraception |
| Pharmacology: | Medroxyprogesterone, a synthetic progestin more potent than progesterone, is used as a contraceptive and to treat amenorrhea, abnormal uterine bleeding, endometriosis, endometrial and renal cell carcinomas, and pulmonary disorders such as chronic obstructive pulmonary disease (COPD), Pickwickian syndrome, and other hypercapnic pulmonary conditions. |
| Mechanism_of_action: | Progestins diffuse freely into target cells in the female reproductive tract, mammary gland, hypothalamus, and the pituitary and bind to the progesterone receptor. Once bound to the receptor, progestins slow the frequency of release of gonadotropin releasing hormone (GnRH) from the hypothalamus and blunt the pre-ovulatory LH surge. |
| Organisms_affected: | Humans and other mammals |
| Found: 3 nonactive as graph: single | with analogs | 1 2 3 Next >> |
| Species: | 9606 |
| Condition: | TMPPre001 |
| Replicates: | 2 |
| Raw OD Value: r im | 902.0000±0 |
| Normalized OD Score: sc h | 0.9436±0 |
| Z-Score: | -1.2702±0 |
| p-Value: | 0.204012 |
| Z-Factor: | -14.3095 |
| Fitness Defect: | 1.5896 |
| Bioactivity Statement: | Nonactive |
| ps |
| DBLink | Rows returned: 58 | 1 2 3 4 5 6 7 8 9 10 Next >> |
| 6166 | (8S,9S,10R,13R,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyc lopenta[a]phenanthren-3-one |
| 6238 | (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclop enta[a]phenanthren-3-one |
| 10631 | (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H- cyclopenta[a]phenanthren-3-one |
| 101793 | (8R,9S,10R,13S,14S,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclop enta[a]phenanthren-3-one |
| 102210 | (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopen ta[a]phenanthren-3-one |
| 119086 | (8R,9S,10R,13S,14S,16R,17S)-16-ethyl-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodec ahydro-1H-cyclopenta[a]phenanthren-3-one |
| internal high similarity DBLink | Rows returned: 0 |
| active | Cluster 2094 | Additional Members: 20 | Rows returned: 7 | 1 2 Next >> |
| SPE00300034 | 0.375 |
| SPE00307023 | 0.348484848484849 |
| SPE00300029 | 0.285714285714286 |
| SPE01500508 | 0 |
| LAT002C06 | 0 |
| LAT005F10 | 0 |
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