C3S

CHOLEST-5-EN-3-YL HYDROGEN SULFATE

Created:	2004-01-23
Last modified:	2021-03-01

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8 entries where C3S is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	78
Chiral Atom Count	8
Bond Count	81
Aromatic Bond Count	0

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Chemical Component Summary
Name	CHOLEST-5-EN-3-YL HYDROGEN SULFATE
Synonyms	CHOLESTEROL-SULFATE
Systematic Name (OpenEye OEToolkits)	[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Formula	C₂₇ H₄₆ O₄ S
Molecular Weight	466.717
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(O)OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
SMILES	CACTVS	3.341	CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CC=C4C[CH](CC[C]4(C)[CH]3CC[C]12C)O[S](O)(=O)=O
SMILES	OpenEye OEToolkits	1.5.0	CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C
Canonical SMILES	CACTVS	3.341	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[S](O)(=O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C
InChI	InChI	1.03	InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey	InChI	1.03	BHYOQNUELFTYRT-DPAQBDIFSA-N

Drug Info: DrugBank

DrugBank ID	DB01990
Name	Cholesterol sulfate
Groups	experimental
Description	Component of human seminal plasma & spermatozoa.
Synonyms	Cholesterol hydrogen sulfate Cholesterol 3-sulfate Cholest-5-en-3beta-ol sulfate Cholesterol 3-sulphate Cholesterol sulphate Cholesteryl sulphate Cholesterol sulfate Cholesterol-Sulfate Cholesterol hydrogen sulphate
Categories	Anticarcinogenic Agents Cholestanes Cholestenes Compounds used in a research, industrial, or household setting Enzyme Inhibitors Fused-Ring Compounds Lipids Membrane Lipids Protease Inhibitors Protective Agents Serine Protease Inhibitors Steroids Sterols
CAS number	1256-86-6

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Nuclear receptor ROR-alpha	MESAPAAPDPAASEPGSSGADAAAGSRETPLNQESARKSEPPAPVRRQSY...	unknown

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