Details of the Drug

General Information of Drug (ID: DMQFTJ7)

Drug Name
4,5,6-trihydroxy-3-methylphthalide
Synonyms CHEMBL486813; 4,5,6-trihydroxy-3-methylphthalide; AGUVVAYMPQDJDX-UHFFFAOYSA-; BDBM50242174; 3-methyl-4,5,6-trihydroxy-phthalide; 4,5,6-Trihydroxy-3-methylisobenzofuran-1(3H)-one
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) 196.16
Logarithm of the Partition Coefficient (xlogp) 0.7
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C9H8O5
IUPAC Name
4,5,6-trihydroxy-3-methyl-3H-2-benzofuran-1-one
Canonical SMILES
CC1C2=C(C(=C(C=C2C(=O)O1)O)O)O
InChI
InChI=1S/C9H8O5/c1-3-6-4(9(13)14-3)2-5(10)7(11)8(6)12/h2-3,10-12H,1H3
InChIKey
AGUVVAYMPQDJDX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11424128
TTD ID
D0RZ1H

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
RAC-alpha serine/threonine-protein kinase (AKT1) TTWTSCV AKT1_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
RAC-alpha serine/threonine-protein kinase (AKT1) DTT AKT1 2.63E-29 0.65 1.45
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 A phthalide with in vitro growth inhibitory activity from an oidiodendron strain. J Nat Prod. 2004 Dec;67(12):2086-9.