Details of the Drug

General Information of Drug (ID: DMB9SEI)

Drug Name
Broussoflavonol F
Synonyms Broussoflavonol F; CHEMBL464007; 162558-94-3; Biooussoflavonol F; SCHEMBL6822778; MolPort-039-338-587; ZINC14727564; LMPK12111986
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): 1 Molecular Weight (mw) 422.5
Logarithm of the Partition Coefficient (xlogp) 6.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C25H26O6
IUPAC Name
3,5,7-trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one
Canonical SMILES
CC(=CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)O)C
InChI
InChI=1S/C25H26O6/c1-13(2)5-7-15-11-16(8-10-18(15)26)24-23(30)22(29)21-20(28)12-19(27)17(25(21)31-24)9-6-14(3)4/h5-6,8,10-12,26-28,30H,7,9H2,1-4H3
InChIKey
KNMMNUQOUANAJS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9866908
ChEBI ID
CHEMBL464007
TTD ID
D0W3LG
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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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