Details of the Drug

General Information of Drug (ID: DMTV9P3)

Drug Name
Mulberrofuran W
Synonyms mulberrofuran W; CHEMBL562810
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) 446.6
Logarithm of the Partition Coefficient (xlogp) 8.6
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C29H34O4
IUPAC Name
5-(6-hydroxy-1-benzofuran-2-yl)-4-[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,3-diol
Canonical SMILES
CC(=CCC/C(=C\\CC/C(=C\\CC1=C(C=C(C=C1O)O)C2=CC3=C(O2)C=C(C=C3)O)/C)/C)C
InChI
InChI=1S/C29H34O4/c1-19(2)7-5-8-20(3)9-6-10-21(4)11-14-25-26(16-24(31)17-27(25)32)29-15-22-12-13-23(30)18-28(22)33-29/h7,9,11-13,15-18,30-32H,5-6,8,10,14H2,1-4H3/b20-9-,21-11-
InChIKey
YUFBSQFJPYHMTK-QUYCRGELSA-N
Cross-matching ID
PubChem CID
45273151
TTD ID
D0H1WV

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 inhibitors isolated from Morus bombycis. Bioorg Med Chem Lett. 2009 Dec 1;19(23):6759-61.