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]
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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

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]

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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.