Details of the Drug

General Information of Drug (ID: DM1SDN8)

Drug Name
HOMOERIODICTYOL
Synonyms
Homoeriodictyol; (-)-Homoeriodictyol; 446-71-9; Eriodictyonone; UNII-EHE7H3705C; Eriodictyol 3'-methyl ether; 5,7,4'-Trihydroxy-3'-methoxyflavanone; CHEMBL490170; EHE7H3705C; CHEBI:74960; (S)-2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyrone; Q-100585; (+/-)-Homoeriodictyol; cyanidanon-3-methyl ether 1625; EINECS 207-173-3; AC1Q6KID; AC1L2K7J; SCHEMBL39497; DTXSID30196243; FTODBIPDTXRIGS-ZDUSSCGKSA-N; 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-; ZINC4098322; BDBM50325672
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) 302.28
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C16H14O6
IUPAC Name
(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
Canonical SMILES
COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O
InChI
InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1
InChIKey
FTODBIPDTXRIGS-ZDUSSCGKSA-N
Cross-matching ID
PubChem CID
73635
ChEBI ID
CHEMBL490170
CAS Number
446-71-9
TTD ID
D0CR8V
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cytochrome P450 1B1 (CYP1B1) TTI84H7 CP1B1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Selective inhibition of methoxyflavonoids on human CYP1B1 activity. Bioorg Med Chem. 2010 Sep 1;18(17):6310-5.