Details of the Drug

General Information of Drug (ID: DMHL3YV)

Drug Name
WEDELOLACTONE
Synonyms
Wedelolactone; 524-12-9; UNII-0K6L725GNS; 7-Methoxy-5,11,12-trihydroxycoumestan; 7-Methoxy-5,11,12-trihydroxy-coumestan; 1,8,9-Trihydroxy-3-methoxycoumestan; Wedelolactone, Eclipta alba; CHEMBL97453; 0K6L725GNS; CHEBI:10037; IKK Inhibitor II, Wedelolactone; 1,8,9-Trihydroxy-3-methoxy-6H-benzofuro[3,2-c][1]benzopyran-6-one; 1,8,9-trihydroxy-3-methoxy-benzofuro[3,2-c]chromen-6-one; 1,8,9-Trihydroxy-3-methoxy-6H-[1]benzofuro[3,2-c]chromen-6-one; AC1NQZ4Z; SCHEMBL601220; GTPL5551; CTK8G3781; DTXSID60200408; Wedelolactone, analyti
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) 314.25
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C16H10O7
IUPAC Name
1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one
Canonical SMILES
COC1=CC(=C2C(=C1)OC(=O)C3=C2OC4=CC(=C(C=C43)O)O)O
InChI
InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3
InChIKey
XQDCKJKKMFWXGB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5281813
ChEBI ID
CHEMBL97453
CAS Number
524-12-9
TTD ID
D0F8QJ
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Gamma-aminobutyric acid receptor (GAR) TTNJYV2 NOUNIPROTAC Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Organic anion transporter 3 (SLC22A8) OT8BY933 S22A8_HUMAN Gene/Protein Processing [3]
Poly polymerase 1 (PARP1) OT310QSG PARP1_HUMAN Protein Interaction/Cellular Processes [4]
Solute carrier family 22 member 6 (SLC22A6) OTKRCBVM S22A6_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5551).
2 Synthesis and preliminary pharmacological evaluation of coumestans with different patterns of oxygenation. Bioorg Med Chem Lett. 2001 Feb 12;11(3):283-6.
3 Potent Inhibitors of Organic Anion Transporters 1 and 3 From Natural Compounds and Their Protective Effect on Aristolochic Acid Nephropathy. Toxicol Sci. 2020 Jun 1;175(2):279-291. doi: 10.1093/toxsci/kfaa033.
4 Redox state alters anti-cancer effects of wedelolactone. Environ Mol Mutagen. 2012 Aug;53(7):515-24. doi: 10.1002/em.21712. Epub 2012 Jun 26.