Details of the Drug

General Information of Drug (ID: DM9YAVX)

Drug Name
Abyssinone-IV
Synonyms CHEMBL470454; Abyssinone IV; abyssinone-IV; AC1OK505; ZINC4716488; BDBM50241806
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): 1 Molecular Weight (mw) 392.5
Logarithm of the Partition Coefficient (xlogp) 6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C25H28O4
IUPAC Name
(2S)-7-hydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
Canonical SMILES
CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(O2)C=C(C=C3)O)C
InChI
InChI=1S/C25H28O4/c1-15(2)5-7-17-11-19(12-18(25(17)28)8-6-16(3)4)23-14-22(27)21-10-9-20(26)13-24(21)29-23/h5-6,9-13,23,26,28H,7-8,14H2,1-4H3/t23-/m0/s1
InChIKey
JBQLRZGPTDOWQA-QHCPKHFHSA-N
Cross-matching ID
PubChem CID
7330513
TTD ID
D00MNE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
PTPN1 messenger RNA (PTPN1 mRNA) TTELIN2 PTN1_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
PTPN1 messenger RNA (PTPN1 mRNA) DTT PTPN1 9.44E-01 7.21E-03 0.08
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Protein tyrosine phosphatase-1B inhibitory activity of isoprenylated flavonoids isolated from Erythrina mildbraedii. J Nat Prod. 2006 Nov;69(11):1572-6.