Details of the Drug

General Information of Drug (ID: DM1Q0BF)

• Drug Name: 5-deoxyabyssinin II
• Synonyms: 5-deoxyabyssinin II; CHEMBL229670

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 354.4
  Logarithm of the Partition Coefficient (xlogp); 4.1
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C21H22O5
  IUPAC Name: (2S)-7-hydroxy-2-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
  Canonical SMILES: CC(=CCC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(O2)C=C(C=C3)O)OC)O)C
  InChI: InChI=1S/C21H22O5/c1-12(2)4-5-13-8-14(9-20(25-3)21(13)24)18-11-17(23)16-7-6-15(22)10-19(16)26-18/h4,6-10,18,22,24H,5,11H2,1-3H3/t18-/m0/s1
  InChIKey: GZTDFKLABHOHBU-SFHVURJKSA-N
• Cross-matching ID:
  PubChem CID: 44424649
  TTD ID: D0DU3J

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] Isoprenylated flavonoids from the stem bark of Erythrina abyssinica. J Nat Prod. 2007 Jun;70(6):1039-42.