wedelolactone   

GtoPdb Ligand ID: 5551

Comment: Found in Eclipta alba (false daisy) and in Wedelia calendulacea.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 3
Rotatable bonds 1
Topological polar surface area 113.27
Molecular weight 314.04
XLogP 2.91
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc(O)c2c(c1)oc(=O)c1c2oc2c1cc(c(c2)O)O
Isomeric SMILES COc1cc(O)c2c(c1)oc(=O)c1c2oc2c1cc(c(c2)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
InChI Key XQDCKJKKMFWXGB-UHFFFAOYSA-N
Classification
Compound class Natural product or derivative
IUPAC Name
1,8,9-trihydroxy-3-methoxy-[1]benzoxolo[3,2-c]chromen-6-one
Database Links
CAS Registry No. 524-12-9 (source: Scifinder)
ChEBI CHEBI:10037
ChEMBL Ligand CHEMBL97453
GtoPdb PubChem SID 178102193
PubChem CID 5281813
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Wikipedia Wedelolactone