Details of the Drug

General Information of Drug (ID: DM645FP)

Drug Name

SCOPOLETIN

Synonyms

scopoletin; 92-61-5; Gelseminic acid; 6-Methylesculetin; 7-Hydroxy-6-methoxy-2H-chromen-2-one; Chrysatropic acid; Scopoletine; 7-Hydroxy-6-methoxycoumarin; Scopoletol; Murrayetin; 6-O-Methylesculetin; Escopoletin; 6-Methoxy-7-hydroxycoumarin; 7-Hydroxy-6-methoxy-2H-1-benzopyran-2-one; 6-Methoxyumbelliferone; 2H-1-Benzopyran-2-one, 7-hydroxy-6-methoxy-; Esculetin 6-methyl ether; beta-Methylesculetin; Esculetin-6-methyl ether; .beta.-Methylesculetin; Buxuletin; UNII-KLF1HS0SXJ; COUMARIN, 7-HYDROXY-6-METHOXY-

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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C10H8O4
IUPAC Name: 7-hydroxy-6-methoxychromen-2-one
Canonical SMILES: COC1=C(C=C2C(=C1)C=CC(=O)O2)O
InChI: InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
InChIKey: RODXRVNMMDRFIK-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5280460
ChEBI ID: CHEMBL71851
CAS Number: 92-61-5
TTD ID: D05QOR

Drug-Molecule Activity Atlas (DMA)^NEW

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Drug ADMET Endpoint Profile (DAE)^NEW

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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]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
DNA repair protein complementing XP-C cells	OTB09PXO	XPC_HUMAN	Drug Response	[2]
UDP-glucuronosyltransferase 1-6	OTGTQ2C9	UD16_HUMAN	Biotransformations	[3]
UDP-glucuronosyltransferase 1A1	OTH1C8OJ	UD11_HUMAN	Biotransformations	[3]
UDP-glucuronosyltransferase 1A10	OTOTZVEY	UD110_HUMAN	Biotransformations	[3]
UDP-glucuronosyltransferase 1A3	OTUEOER3	UD13_HUMAN	Biotransformations	[3]
UDP-glucuronosyltransferase 1A7	OTY4JJ32	UD17_HUMAN	Biotransformations	[3]
UDP-glucuronosyltransferase 1A8	OTTMABBG	UD18_HUMAN	Biotransformations	[3]
UDP-glucuronosyltransferase 1A9	OTPCHAFX	UD19_HUMAN	Biotransformations	[4]
UDP-glucuronosyltransferase 2B15	OTABTFU2	UDB15_HUMAN	Regulation of Drug Effects	[5]

Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	Lipoxygenase inhibitory constituents of the fruits of noni (Morinda citrifolia) collected in Tahiti. J Nat Prod. 2007 May;70(5):859-62.
2	The endoperoxide ascaridol shows strong differential cytotoxicity in nucleotide excision repair-deficient cells. Toxicol Appl Pharmacol. 2012 Mar 15;259(3):302-10. doi: 10.1016/j.taap.2012.01.006. Epub 2012 Jan 17.
3	Kinetic characterization of the 1A subfamily of recombinant human UDP-glucuronosyltransferases. Drug Metab Dispos. 2005 Jul;33(7):1017-26.
4	An active and water-soluble truncation mutant of the human UDP-glucuronosyltransferase 1A9. Mol Pharmacol. 2004 Apr;65(4):826-31. doi: 10.1124/mol.65.4.826.
5	Stable expression of a human liver UDP-glucuronosyltransferase (UGT2B15) with activity toward steroid and xenobiotic substrates. Drug Metab Dispos. 1994 Sep-Oct;22(5):799-805.