Details of the Drug

General Information of Drug (ID: DM0JA9N)

Drug Name
Cyrtominetin
Synonyms IdB-1031; D,L-5,7,3',4'-Tetrahydroxy-6,8-dimethylflavanone; Rac-5,7-Dihydroxy-2-(3,4-dihydroxyphenyl)-6,8-dimethyl-2,3-dihydro-4H-1-benzopyran-4-one
Indication
Disease Entry ICD 11 Status REF
Phlegmy cough SA80-SA8Z Phase 3 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 316.3
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C17H16O6
IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one
Canonical SMILES
CC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC(=C(C=C3)O)O)C)O
InChI
InChI=1S/C17H16O6/c1-7-15(21)8(2)17-14(16(7)22)12(20)6-13(23-17)9-3-4-10(18)11(19)5-9/h3-5,13,18-19,21-22H,6H2,1-2H3
InChIKey
AESMRHCYHARBLU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
125309
CAS Number
95272-99-4
TTD ID
D0VP9E

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Staphylococcus Alpha-hemolysin (Stap-coc hly) TT5FLYB HLA_STAAU Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Molecular insight into the inhibition mechanism of cyrtominetin to alpha-hemolysin by molecular dynamics simulation. Eur J Med Chem. 2013 Apr;62:320-8.