Details of the Drug

General Information of Drug (ID: DMYV49C)

• Drug Name: Mulberrofuran C
• Synonyms: Mulberrofuran C; 77996-04-4; CHEBI:7018; CHEMBL378806; AC1L4HGH; C08928; SCHEMBL2790659; MolPort-039-338-387; ZINC4097826; BDBM50179010; 4CN-0560; Methanone, ((1S,2R,6R)-2-(2,6-dihydroxy-4-(6-hydroxy-2-benzofuranyl)phenyl)-6-(2,4-dihydroxyphenyl)-4-methyl-3-cyclohexen-1-yl)(2,4-dihydroxyphenyl)-

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 580.6
  Logarithm of the Partition Coefficient (xlogp); 6
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 7
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C34H28O9
  IUPAC Name: [(1S,2R,6R)-2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-(2,4-dihydroxyphenyl)methanone
  Canonical SMILES: CC1=C[C@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C=C4O)C5=CC6=C(O5)C=C(C=C6)O)O
  InChI: InChI=1S/C34H28O9/c1-16-8-24(22-6-4-19(35)13-26(22)38)32(34(42)23-7-5-20(36)14-27(23)39)25(9-16)33-28(40)10-18(11-29(33)41)30-12-17-2-3-21(37)15-31(17)43-30/h2-7,9-15,24-25,32,35-41H,8H2,1H3/t24-,25+,32-/m0/s1
  InChIKey: WTGKDESIYCVAOP-UNTHUGQZSA-N
• Cross-matching ID:
  PubChem CID: 157143
  ChEBI ID: CHEBI:7018
  CAS Number: 77996-04-4
  TTD ID: D0VA9F

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]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Tyrosine-protein phosphatase non-receptor type 1 (PTPN1)	OTO4ZVIA	PTN1_HUMAN	Gene/Protein Processing	[1]

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

References

• [1] Protein tyrosine phosphatase 1B inhibitors from Morus root bark. Bioorg Med Chem Lett. 2006 Mar 1;16(5):1426-9.