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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:10037
CAS Number: 524-12-9
TTD ID: D0F8QJ

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]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Inhibitor of nuclear factor kappa-B kinase subunit beta (IKBKB)	OT9RDS3H	IKKB_HUMAN	Gene/Protein Processing	[3]
Organic anion transporter 3 (SLC22A8)	OT8BY933	S22A8_HUMAN	Gene/Protein Processing	[4]
Poly polymerase 1 (PARP1)	OT310QSG	PARP1_HUMAN	Protein Interaction/Cellular Processes	[5]
Solute carrier family 22 member 6 (SLC22A6)	OTKRCBVM	S22A6_HUMAN	Gene/Protein Processing	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

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	15-Oxoeicosatetraenoic acid is a 15-hydroxyprostaglandin dehydrogenase-derived electrophilic mediator of inflammatory signaling pathways. Chem Biol Interact. 2015 Jun 5;234:144-53.
4	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.
5	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.