Details of the Drug

General Information of Drug (ID: DMXFN6H)

Drug Name
BROUSSONIN A
Synonyms
Broussonin A; 73731-87-0; CHEMBL465879; Biooussonin A; AC1NST4K; 2-[3-(4-hydroxyphenyl)propyl]-5-methoxyphenol; SCHEMBL774802; MSNVBURPCQDLEP-UHFFFAOYSA-N; MolPort-019-937-120; BDBM50251012; ZINC13341109; MCULE-7164788732
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 258.31
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H18O3
IUPAC Name
2-[3-(4-hydroxyphenyl)propyl]-5-methoxyphenol
Canonical SMILES
COC1=CC(=C(C=C1)CCCC2=CC=C(C=C2)O)O
InChI
InChI=1S/C16H18O3/c1-19-15-10-7-13(16(18)11-15)4-2-3-12-5-8-14(17)9-6-12/h5-11,17-18H,2-4H2,1H3
InChIKey
MSNVBURPCQDLEP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5315502
ChEBI ID
CHEMBL465879
CAS Number
73731-87-0
TTD ID
D06DDT
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
Estrogen receptor (ESR) TTZAYWL ESR1_HUMAN Inhibitor [1]
Estrogen receptor beta (ESR2) TTOM3J0 ESR2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 New estrogenic compounds isolated from Broussonetia kazinoki. Bioorg Med Chem Lett. 2010 Jun 15;20(12):3764-7.