HC3

25-HYDROXYCHOLESTEROL

Created:	2005-05-10
Last modified:	2020-06-05

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10 entries where HC3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	75
Chiral Atom Count	8
Bond Count	78
Aromatic Bond Count	0

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Chemical Component Summary
Name	25-HYDROXYCHOLESTEROL
Synonyms	(3BETA)-CHOLEST-5-ENE-3,25-DIOL
Systematic Name (OpenEye OEToolkits)	(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Formula	C₂₇ H₄₆ O₂
Molecular Weight	402.653
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	OC(C)(C)CCCC(C4C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)CC4)C)C
SMILES	CACTVS	3.341	C[CH](CCCC(C)(C)O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
SMILES	OpenEye OEToolkits	1.5.0	CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
Canonical SMILES	CACTVS	3.341	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI	InChI	1.03	InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKey	InChI	1.03	INBGSXNNRGWLJU-ZHHJOTBYSA-N

Drug Info: DrugBank

DrugBank ID	DB04705
Name	25-Hydroxycholesterol
Groups	experimental
Synonyms	25-Hydroxycholesterol 5-Cholestene-3beta,25-diol Cholest-5-ene-3beta,25-diol
Categories	Cholestanes Cholestenes Fused-Ring Compounds Lipids Membrane Lipids Oxysterols Steroids Sterols
CAS number	2140-46-7

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Nuclear receptor ROR-gamma	MDRAPQRQHRASRELLAAKKTHTSQIEVIPCKICGDKSSGIHYGVITCEG...	unknown	agonist

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