Details of the Drug

General Information of Drug (ID: DMAP04X)

• Drug Name: PHELLIGRIDIN I
• Synonyms: PHELLIGRIDIN I; CHEMBL221760; BDBM50204574; 8,9-dihydroxy-3-{6,7-dihydroxy-4-(hispidin-3-yl)styryl}pyrano[4,3-c]isochromen-4-one

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); 624.5
  Logarithm of the Partition Coefficient (xlogp); 3.9
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 7
  Hydrogen Bond Acceptor Count (hbondacc); 13
• Chemical Identifiers:
  Formula: C33H20O13
  IUPAC Name: 3-[(E)-2-[2-[6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]-4,5-dihydroxyphenyl]ethenyl]-8,9-dihydroxypyrano[4,3-c]isochromene-1,6-dione
  Canonical SMILES: C1=CC(=C(C=C1/C=C/C2=CC(=C(C(=O)O2)C3=CC(=C(C=C3/C=C/C4=CC5=C(C6=CC(=C(C=C6C(=O)O5)O)O)C(=O)O4)O)O)O)O)O
  InChI: InChI=1S/C33H20O13/c34-21-6-2-14(7-22(21)35)1-4-16-9-27(40)29(32(42)44-16)18-11-24(37)23(36)8-15(18)3-5-17-10-28-30(33(43)45-17)19-12-25(38)26(39)13-20(19)31(41)46-28/h1-13,34-40H/b4-1+,5-3+
  InChIKey: ZNLSHKJBXWCRKW-CLLRDSTBSA-N
• Cross-matching ID:
  PubChem CID: 54689623
  TTD ID: D0MG9O

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 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] Structures, biogenesis, and biological activities of pyrano[4,3-c]isochromen-4-one derivatives from the Fungus Phellinus igniarius. J Nat Prod. 2007 Feb;70(2):296-9.