AS4

ALDOSTERONE

Created:	2005-07-14
Last modified:	2021-03-13

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3 entries where AS4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	7
Bond Count	57
Aromatic Bond Count	0

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Chemical Component Summary
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
Name	Aldosterone
Groups	experimental investigational
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	Aldosterona (+)-aldosterone Aldosterone (11β)-11,21-dihydroxy-3,20-dioxopregn-4-en-18-al 11beta,21-Dihydroxy-3,20-dioxo-4-pregnen-18-al Aldosteronum 11beta,21-dihydroxy-3,20-dioxopregn-4-en-18-al
Categories	11-Hydroxycorticosteroids Adrenal Cortex Hormones Corticosteroids Corticosteroids for Systemic Use Corticosteroids for Systemic Use, Plain Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 Substrates Fused-Ring Compounds Hormones Hormones, Hormone Substitutes, and Hormone Antagonists Hydroxycorticosteroids Immunosuppressive Agents Mineralocorticoids P-glycoprotein inducers P-glycoprotein substrates Pregnanes Pregnenediones Pregnenes Steroids Systemic Hormonal Preparations, Excl. Sex Hormones and Insulins
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
Cytochrome P450 3A4	MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNI...	unknown	substrate
P-glycoprotein 1	MDLEGDRNGGAKKKNFFKLNNKSEKDKKEKKPTVSVFSMFRYSNWLDKLY...	unknown	substrate,inducer
Solute carrier family 22 member 5	MRDYDEVTAFLGEWGPFQRLIFFLLSASIIPNGFTGLSSVFLIATPEHRC...	unknown	inhibitor
Solute carrier organic anion transporter family member 1A2	MGETEKRIETHRIRCLSKLKMFLLAITCAFVSKTLSGSYMNSMLTQIERQ...	unknown	inhibitor
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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