Details of the Drug

General Information of Drug (ID: DMNM2SQ)

Drug Name
ISOSCOPOLETIN
Synonyms
Isoscopoletin; 776-86-3; 6-Hydroxy-7-methoxycoumarin; 6-hydroxy-7-methoxy-2H-chromen-2-one; 7-Methoxyesculetin; Isoscopoletine; 6-hydroxy-7-methoxychromen-2-one; 2H-1-Benzopyran-2-one, 6-hydroxy-7-methoxy-; 6-hydroxy-7-methoxy-chromen-2-one; CHEMBL390320; CHEBI:81484; iso-scopoletin; 6-Hydroxy-7-methoxy-2-benzopyrone; EINECS 212-282-4; AC1L2CWN; Esculetin 7-methyl ether; Esculetin, 7-methyl ether; AC1Q4EZ0; 6-Hydroxy-7-methylcoumarin; SCHEMBL2790887; AC1Q69W0; CTK7A0381; DTXSID40228266; MolPort-003-927-047
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) 192.17
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C10H8O4
IUPAC Name
6-hydroxy-7-methoxychromen-2-one
Canonical SMILES
COC1=C(C=C2C=CC(=O)OC2=C1)O
InChI
InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3
InChIKey
SYTYLPHCLSSCOJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
69894
ChEBI ID
CHEMBL81484
CAS Number
776-86-3
TTD ID
D0E0RW
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Arachidonate 15-lipoxygenase (15-LOX) TTN9T81 LOX15_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Lipoxygenase inhibitory constituents of the fruits of noni (Morinda citrifolia) collected in Tahiti. J Nat Prod. 2007 May;70(5):859-62.