Details of the Drug

General Information of Drug (ID: DMRLXAI)

Drug Name
ED-71
Synonyms
Edirol; Eldecalcitol; (5Z,7E)-(1R,2R,3R)-2-(3-hydroxypropoxy)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol; 104121-92-8; 1alpha,25-dihydroxy-2beta-(3-hydroxypropoxy)cholecalciferol; 1alpha,25-dihydroxy-2beta-(3-hydroxypropoxy)vitamin D3; 2-(3-Hydroxypropoxy)-1,25-dihydroxyvitamin D3; ED 71; ED-71; I2JP8UE90H; UNII-I2JP8UE90H
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 490.7
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C30H50O5
IUPAC Name
(1R,2R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol
Canonical SMILES
CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(C(C(C3=C)O)OCCCO)O)C
InChI
FZEXGDDBXLBRTD-AYIMTCTASA-N
InChIKey
1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27-,28-,30-/m1/s1
Cross-matching ID
PubChem CID
6918141
ChEBI ID
CHEBI:73927
CAS Number
104121-92-8
DrugBank ID
DB05295
INTEDE ID
DR0562

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Methylsterol monooxygenase 1 (MSMO1)
Main DME 		DE5FUD0 MSMO1_HUMAN Substrate [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (CYP24A1) OTG2T749 CP24A_HUMAN Regulation of Drug Effects [1]
Cytochrome P450 3A4 (CYP3A4) OTQGYY83 CP3A4_HUMAN Regulation of Drug Effects [1]
Retinoic acid receptor RXR-alpha (RXRA) OTP1TBDM RXRA_HUMAN Protein Interaction/Cellular Processes [2]
Vitamin D3 receptor OTFC7K35 VDR_HUMAN Protein Interaction/Cellular Processes [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Human hepatic metabolism of the anti-osteoporosis drug eldecalcitol involves sterol C4-methyl oxidase. Pharmacol Res Perspect. 2015 Mar;3(2):e00120.
2 Hydrogen/deuterium exchange reveals distinct agonist/partial agonist receptor dynamics within vitamin D receptor/retinoid X receptor heterodimer. Structure. 2010 Oct 13;18(10):1332-41. doi: 10.1016/j.str.2010.07.007.