VDY

3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANOL

Created:	2001-05-18
Last modified:	2021-03-01

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6 entries where VDY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	73
Chiral Atom Count	5
Bond Count	75
Aromatic Bond Count	0

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Chemical Component Summary
Name	3-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANOL
Synonyms	25-HYDROXYVITAMIN D3
Systematic Name (OpenEye OEToolkits)	(1S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexan-1-ol
Formula	C₂₇ H₄₄ O₂
Molecular Weight	400.637
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	OC3CC(=C/C=C1\CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)/C(=C)CC3
SMILES	CACTVS	3.341	C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C
SMILES	OpenEye OEToolkits	1.5.0	CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
Canonical SMILES	CACTVS	3.341	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)CCC3=C
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](CCC3=C)O)C
InChI	InChI	1.03	InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1
InChIKey	InChI	1.03	JWUBBDSIWDLEOM-DTOXIADCSA-N

Drug Info: DrugBank

DrugBank ID	DB00146
Name	Calcifediol
Groups	nutraceutical approved
Description	The major circulating metabolite of vitamin D3 (cholecalciferol). It is produced in the liver and is the best indicator of the body's vitamin D stores. It is effective in the treatment of rickets and osteomalacia, both in azotemic and non-azotemic patients. Calcifediol also has mineralizing properties.
Synonyms	(3β,5Z,7E)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol 25-hydroxycholecalciferol (5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-triene-3,25-diol Calcidiol Calcifediol (3S,5Z,7E)-9,10-secocholesta-5,7,10-triene-3,25-diol Calcifediolum 25-Hydroxyvitamin D3 Calcifediol hydrate Calcifédiol Calcifediol anhydrous
Brand Names	Rayaldee
Indication	Used to treat vitamin D deficiency or insufficiency, refractory rickets (vitamin D resistant rickets), familial hypophosphatemia and hypoparathyroidism, and in the management of hypocalcemia and renal osteodystrophy in patients with chronic renal failure undergoing dialysis. Also used in conjunction with calcium in the management and prevention of primary or corticosteroid-induced osteoporosis.
Categories	Alimentary Tract and Metabolism Anti-Parathyroid Agents Bone Density Conservation Agents Calcium Homeostasis Cholestanes Cholestenes Diet, Food, and Nutrition Food Fused-Ring Compounds Lipids Membrane Lipids Micronutrients Physiological Phenomena Secosteroids Steroids Sterols Systemic Hormonal Preparations, Excl. Sex Hormones and Insulins Vitamin D and Analogues Vitamins Vitamins (Fat Soluble)
ATC-Code	A11CC06 H05BX05
CAS number	19356-17-3

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Vitamin D3 receptor	MEAMAASTSLPDPGDFDRNVPRICGVCGDRATGFHFNAMTCEGCKGFFRR...	unknown	agonist
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial	MTQTLKYASRVFHRVRWAPELGASLGYREYHSARRSLADIPGPSTPSFLA...	unknown	substrate
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial	MSSPISKSRSLAAFLQQLRSPRQPPRLVTSTAYTSPQPREVPVCPLTAGG...	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