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]
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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: CHEBI:81484
CAS Number: 776-86-3
TTD ID: D0E0RW

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.