Details of the Drug

General Information of Drug (ID: DMIFJRS)

Drug Name
3,8-dihydroxy-4-methyl-6H-benzo[c]chromen-6-one
Synonyms CHEMBL206600; 3,8-dihydroxy-4-methyl-6H-benzo[c]chromen-6-one; SCHEMBL6828078
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) 242.23
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C14H10O4
IUPAC Name
3,8-dihydroxy-4-methylbenzo[c]chromen-6-one
Canonical SMILES
CC1=C(C=CC2=C1OC(=O)C3=C2C=CC(=C3)O)O
InChI
InChI=1S/C14H10O4/c1-7-12(16)5-4-10-9-3-2-8(15)6-11(9)14(17)18-13(7)10/h2-6,15-16H,1H3
InChIKey
JVSYWKIVBHXUKB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10331951
TTD ID
D0C5FY

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 6H-Benzo[c]chromen-6-one derivatives as selective ERbeta agonists. Bioorg Med Chem Lett. 2006 Mar 15;16(6):1468-72.