Details of the Drug

General Information of Drug (ID: DMKM9F0)

• Drug Name: Broussonin C
• Synonyms: Broussonin C; 76045-49-3; CHEBI:3186; CHEMBL468906; AC1L9CJQ; MolPort-039-052-705; ZINC898642; BDBM50254430; 9122AF; 1,3-Benzenediol,4-[3-[4-hydroxy-3-(3- methyl-2-butenyl)phenyl]propyl]-

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 312.4
  Logarithm of the Partition Coefficient (xlogp); 5.5
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C20H24O3
  IUPAC Name: 4-[3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propyl]benzene-1,3-diol
  Canonical SMILES: CC(=CCC1=C(C=CC(=C1)CCCC2=C(C=C(C=C2)O)O)O)C
  InChI: InChI=1S/C20H24O3/c1-14(2)6-8-17-12-15(7-11-19(17)22)4-3-5-16-9-10-18(21)13-20(16)23/h6-7,9-13,21-23H,3-5,8H2,1-2H3
  InChIKey: CMOZGCJOTGLPKO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 442289
  ChEBI ID: CHEBI:3186
  CAS Number: 76045-49-3
  TTD ID: D00MPM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Tyrosinase (TYR)	TTULVH8	TYRO_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
Tyrosinase (TYR)	DTT	TYR	6.68E-04	2.54	1.15

References

• [1] Tyrosinase inhibitory effects of 1,3-diphenylpropanes from Broussonetia kazinoki. Bioorg Med Chem. 2009 Jan 1;17(1):35-41.