Details of the Drug

General Information of Drug (ID: DMJAPFH)

Drug Name
Asterric acid
Synonyms
577-64-0; MLS000863583; CHEMBL469424; SMR000440714; 2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoic acid; AC1MIV9I; Asterric acid_120092; MEGxm0_000244; ZINC7778; SCHEMBL6046569; XOKVHFNTYHPEHN-UHFFFAOYSA-; cid_3080568; ACon1_001529; ACon0_000930; CTK8F7847; BDBM50711; DTXSID60206405; MolPort-001-739-484; HMS2270H17; MFCD00216131; MCULE-7550426133; NCGC00180411-01; Asterric acid, > L007432; BRD-K20637966-001-01-0
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): 0 Molecular Weight (mw) 348.3
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C17H16O8
IUPAC Name
2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoic acid
Canonical SMILES
CC1=CC(=C(C(=C1)OC2=C(C=C(C=C2OC)O)C(=O)OC)C(=O)O)O
InChI
InChI=1S/C17H16O8/c1-8-4-11(19)14(16(20)21)12(5-8)25-15-10(17(22)24-3)6-9(18)7-13(15)23-2/h4-7,18-19H,1-3H3,(H,20,21)
InChIKey
XOKVHFNTYHPEHN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3080568
CAS Number
577-64-0
TTD ID
D0I7OD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Endothelin A receptor (EDNRA) TTKRD0G EDNRA_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
Endothelin A receptor (EDNRA) DTT EDNRA 3.19E-05 -2.69 -1.71
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 New chlorinated diphenyl ethers from an Aspergillus species. J Nat Prod. 2002 Jan;65(1):7-10.