EQU

EQUILENIN

Created:	1999-07-08
Last modified:	2011-06-04

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24 entries where EQU is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	2
Bond Count	41
Aromatic Bond Count	11

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Chemical Component Summary
Name	EQUILENIN
Systematic Name (OpenEye OEToolkits)	(13S,14S)-3-hydroxy-13-methyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one
Formula	C₁₈ H₁₈ O₂
Molecular Weight	266.334
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C4C3(CCc1c(ccc2c1ccc(O)c2)C3CC4)C
SMILES	CACTVS	3.341	C[C]12CCc3c(ccc4cc(O)ccc34)[CH]1CCC2=O
SMILES	OpenEye OEToolkits	1.5.0	CC12CCc3c4ccc(cc4ccc3C1CCC2=O)O
Canonical SMILES	CACTVS	3.341	C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CCC2=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@]12CCc3c4ccc(cc4ccc3[C@@H]1CCC2=O)O
InChI	InChI	1.03	InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1
InChIKey	InChI	1.03	PDRGHUMCVRDZLQ-WMZOPIPTSA-N

Drug Info: DrugBank

DrugBank ID	DB03515
Name	Equilenin
Groups	experimental
Description	Equilenin is an estrogenic steroid produced by horses. It has a total of five double bonds in the A- and B-ring. High concentration of equilenin is found in the urine of pregnant mares.
Synonyms	3-Hydroxyestra-1,3,5(10),6,8-pentaen-17-one Equilenin Equilenina
Categories	17-Ketosteroids Adrenal Cortex Hormones Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 Substrates Estradiol Congeners Estranes Estrenes Fused-Ring Compounds Gonadal Hormones Gonadal Steroid Hormones Hormones Hormones, Hormone Substitutes, and Hormone Antagonists Ketosteroids Steroids
CAS number	517-09-9

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Steroid Delta-isomerase	MNLPTAQEVQGLMARYIELVDVGDIEAIVQMYADDATVEDPFGQPPIHGR...	unknown
Steroid Delta-isomerase	MNTPEHMTAVVQRYVAALNAGDLDGIVALFADDATVEDPVGSEPRSGTAA...	unknown
Cytochrome P450 3A4	MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNI...	unknown	substrate

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