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) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
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
CHEBI:17488
CAS Number
92-61-5
TTD ID
D05QOR

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) 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.
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.