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]
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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
CAS Number: 73731-87-0
TTD ID: D06DDT

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.