VD1

5-{2-[1-(1-METHYL-PROPYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-2-METHYLENE-CYCLOHEXANE-1,3-DIOL

Created:	2003-12-17
Last modified:	2020-06-05

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1 entries where VD1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	61
Chiral Atom Count	6
Bond Count	63
Aromatic Bond Count	0

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Chemical Component Summary
Name	5-{2-[1-(1-METHYL-PROPYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-2-METHYLENE-CYCLOHEXANE-1,3-DIOL
Synonyms	1-ALPHA-HYDROXY-2-METHYLENE-19-NOR-(20S)-BISHOMOPREGNACALCIFEROL; 2MBISP
Systematic Name (OpenEye OEToolkits)	(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol
Formula	C₂₃ H₃₆ O₂
Molecular Weight	344.531
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	OC3\C(=C)C(O)CC(=C\C=C1/CCCC2(C1CCC2C(C)CC)C)\C3
SMILES	CACTVS	3.385	CC[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3
SMILES	OpenEye OEToolkits	1.7.5	CCC(C)C1CCC2C1(CCCC2=CC=C3CC(C(=C)C(C3)O)O)C
Canonical SMILES	CACTVS	3.385	CC[C@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3C[C@@H](O)C(=C)[C@H](O)C3
Canonical SMILES	OpenEye OEToolkits	1.7.5	CC[C@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C
InChI	InChI	1.03	InChI=1S/C23H36O2/c1-5-15(2)19-10-11-20-18(7-6-12-23(19,20)4)9-8-17-13-21(24)16(3)22(25)14-17/h8-9,15,19-22,24-25H,3,5-7,10-14H2,1-2,4H3/b18-9+/t15-,19+,20-,21+,22+,23+/m0/s1
InChIKey	InChI	1.03	QSLUXQQUPXBIHH-YHSKWIAJSA-N

Drug Info: DrugBank

DrugBank ID	DB04891
Name	Becocalcidiol
Groups	investigational
Description	Becocalcidiol is a vitamin D(3) analogue which has not caused hypercalcaemia or significant irritation in preclinical trials.
Synonyms	Becocalcidiol
Indication	For topical treatment of psoriasis and psoriatic disorders.
Categories	Cholestanes Cholestenes Fused-Ring Compounds Lipids Membrane Lipids Secosteroids Steroids Sterols Vitamin D and Analogues Vitamins Vitamins (Fat Soluble)
CAS number	524067-21-8

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Mediator of RNA polymerase II transcription subunit 1	MKAQGETEESEKLSKMSSLLERLHAKFNQNRPWSETIKLVRQVMEKRVVM...	unknown
Vitamin D3 receptor	MEAMAASTSLPDPGDFDRNVPRICGVCGDRATGFHFNAMTCEGCKGFFRR...	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