AS4
ALDOSTERONE
| Created: | 2005-07-14 |
| Last modified: | 2021-03-13 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 54 |
| Chiral Atom Count | 7 |
| Bond Count | 57 |
| Aromatic Bond Count | 0 |
Chemical Component Summary | |
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| Name | ALDOSTERONE |
| Synonyms | (11BETA)-11,21-DIHYDROXY-3,20-DIOXOPREGN-4-EN-18-AL |
| Systematic Name (OpenEye OEToolkits) | (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyethanoyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde |
| Formula | C21 H28 O5 |
| Molecular Weight | 360.444 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(CO)C3C2(C=O)CC(O)C4C1(C(=CC(=O)CC1)CCC4C2CC3)C |
| SMILES | CACTVS | 3.341 | C[C]12CCC(=O)C=C1CC[CH]3[CH]4CC[CH](C(=O)CO)[C]4(C[CH](O)[CH]23)C=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C=O)O |
| Canonical SMILES | CACTVS | 3.341 | C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@]4(C[C@H](O)[C@H]23)C=O |
| Canonical SMILES | OpenEye OEToolkits | 1.5.0 | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O |
| InChI | InChI | 1.03 | InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 |
| InChIKey | InChI | 1.03 | PQSUYGKTWSAVDQ-ZVIOFETBSA-N |
Drug Info: DrugBank
| DrugBank ID | DB04630? |
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| Name | Aldosterone |
| Groups |
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| Description | A hormone secreted by the adrenal cortex that regulates electrolyte and water balance by increasing the renal retention of sodium and the excretion of potassium. |
| Synonyms |
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| Categories |
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| ATC-Code | H02AA01 |
| CAS number | 52-39-1 |
Drug Targets
| Name | Target Sequence | Pharmacological Action | Actions |
|---|---|---|---|
| Glucocorticoid receptor | MDSKESLTPGREENPSSVLAQERGDVMDFYKTLRGGATVKVSASSPSLAV... | unknown | |
| Mineralocorticoid receptor | METKGYHSLPEGLDMERRWGQVSQAVERSSLGPTERTDENNYMEIVNVSC... | unknown | agonist |
| Cytochrome P450 11B1, mitochondrial | MALRAKAEVCMAVPWLSLQRAQALGTRAARVPRTVLPFEAMPRRPGNRWL... | unknown | substrate |
| Cytochrome P450 11B2, mitochondrial | MALRAKAEVCVAAPWLSLQRARALGTRAARAPRTVLPFEAMPQHPGNRWL... | unknown | substrate |
| Steroid 17-alpha-hydroxylase/17,20 lyase | MWELVALLLLTLAYLFWPKRRCPGAKYPKSLLSLPLVGSLPFLPRHGHMH... | unknown | inducer |
| View More | |||
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison
T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS.
Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682
Related Resource References
| Resource Name | Reference |
|---|---|
| Pharos | CHEMBL273453 |
| PubChem | 5839 |
| ChEMBL | CHEMBL273453 |
| ChEBI | CHEBI:27584 |
