Details of the Drug

General Information of Drug (ID: DM31AXO)

• Drug Name: Isogemichalcone C
• Synonyms: isogemichalcone C; CHEMBL463638; 3'-(4-Feruloyloxy-3-methylbutyl-2(E)-enyl)-2,4,2',4'-tetrahydroxychalcone; BDBM50250978; LMPK12120123; 3-Methoxy-4-hydroxy-trans-cinnamic acid 2-methyl-4-[2,6-dihydroxy-3-[3-(2,4-dihydroxyphenyl)acryloyl]phenyl]-2-butenyl ester; 3-Methoxy-4-hydroxy-trans-cinnamic acid 2-methyl-4-[2,6-dihydroxy-3-[(E)-2,4-dihydroxycinnamoyl]phenyl]-2-butenyl ester

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); 532.5
  Logarithm of the Partition Coefficient (xlogp); 5.8
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C30H28O9
  IUPAC Name: [(E)-4-[3-[(E)-3-(2,4-dihydroxyphenyl)prop-2-enoyl]-2,6-dihydroxyphenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
  Canonical SMILES: C/C(=C\\CC1=C(C=CC(=C1O)C(=O)/C=C/C2=C(C=C(C=C2)O)O)O)/COC(=O)/C=C/C3=CC(=C(C=C3)O)OC
  InChI: InChI=1S/C30H28O9/c1-18(17-39-29(36)14-5-19-4-11-26(34)28(15-19)38-2)3-9-22-25(33)13-10-23(30(22)37)24(32)12-7-20-6-8-21(31)16-27(20)35/h3-8,10-16,31,33-35,37H,9,17H2,1-2H3/b12-7+,14-5+,18-3+
  InChIKey: OFKHJNZDWNKYOY-MNYVGDBSSA-N
• Cross-matching ID:
  PubChem CID: 10143276
  ChEBI ID: CHEMBL463638
  TTD ID: D09ZIW
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aromatase (CYP19A1)	TTSZLWK	CP19A_HUMAN	Inhibitor	[1]

References

• [1] Aromatase inhibitors from Broussonetia papyrifera. J Nat Prod. 2001 Oct;64(10):1286-93.