Details of the Drug

General Information of Drug (ID: DM1PMR3)

Drug Name
Sterculic acid
Synonyms
STERCULIC ACID; 738-87-4; Sterculinic acid; UNII-MXV06G5ROK; 9,10-methylene-9-octadecenoic acid; MXV06G5ROK; 2-octyl-1-cyclopropene-1-octanoic acid; 8-(2-octylcyclopropen-1-yl)octanoic acid; omega-(2-n-octylcycloprop-1-enyl)octanoic acid; Sterculinsaeure; ster-culic acid; Sterculia-Saeure; HSDB 3904; PubChem20404; 1-Cyclopropene-1-octanoic acid, 2-octyl-; FA(19:1)(cyclo); AC1L20NB; SCHEMBL31295; 55088-60-3; 2-Octyl-1-cyclopropene-1-octanoic acid homopolymer; CHEBI:9261; US8962837, Sterculic acid; CHEMBL3677268
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 294.5
Logarithm of the Partition Coefficient (xlogp) 5.8
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C19H34O2
IUPAC Name
8-(2-octylcyclopropen-1-yl)octanoic acid
Canonical SMILES
CCCCCCCCC1=C(C1)CCCCCCCC(=O)O
InChI
InChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)
InChIKey
PQRKPYLNZGDCFH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
12921
ChEBI ID
CHEBI:9261
CAS Number
738-87-4
TTD ID
D00GQC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Acyl-CoA desaturase (SCD) TT6RIOV ACOD_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Acyl-CoA desaturase (SCD) DTT SCD 4.73E-01 0.2 0.54
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015