Compound: Wedelolactone
SMILES: O=c1oc2c(c(O)cc(c2)OC)c3c1c4c(cc(O)c(c4)O)o3
InChIKey: XQDCKJKKMFWXGB-UHFFFAOYSA-N
Synonyms: Wedelolactone, 524-12-9, 7-Methoxy-5,11,12-trihydroxy-coumestan, 1,8,9-Trihydroxy-3-methoxycoumestan, 0K6L725GNS, DTXSID60200408, CHEBI:10037, 1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one, 1,8,9-Trihydroxy-3-methoxy-6H-[1]benzofuro[3,2-c]chromen-6-one, 1,8,9-TRIHYDROXY-3-METHOXY-6H-(1)BENZOFURO(3,2-C)CHROMEN-6-ONE, 1,8,9-trihydroxy-3-methoxy-(1)benzofuro(3,2-c)chromen-6-one, 1,8,9-trihydroxy-3-methoxy-(1)benzoxolo(3,2-c)chromen-6-one, 1,8,9-trihydroxy-3-methoxy-[1]benzoxolo[3,2-c]chromen-6-one, RefChem:902165, DTXCID20122899, 637-054-5, 1,8,9-Trihydroxy-3-methoxy-6H-benzofuro[3,2-c][1]benzopyran-6-one, 1,8,9-Trihydroxy-3-methoxy-6H-benzofuro[3,2-c]chromen-6-one, 7-Methoxy-5,11,12-trihydroxycoumestan, MFCD07778564, CHEMBL97453, 5,11,12-Trihydroxy-7-methoxycoumestan, 1,8,9-trihydroxy-3-methoxy-benzofuro[3,2-c]chromen-6-one, 6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 1,8,9-trihydroxy-3-methoxy-, UNII-0K6L725GNS, Wedelolactone CRS, IKK Inhibitor II, Wedelolactone [M+H]+, Wedelolactone (Standard), SCHEMBL601220, GTPL5551, orb1304253, orb3140432, SCHEMBL29802384, SCHEMBL30669739, HY-N0551R, Wedelolactone, analytical standard, HMS2043P19, HMS5086I15, HY-N0551, BDBM50096619, HB4124, LMPK12090046, s9042, AKOS015897173, CCG-208289, EBC-224034, FW73945, SMP2_000112, NCGC00163667-01, NCGC00163667-02, NCGC00163667-03, Wedelolactone, >=98% (HPLC), powder, AC-34562, DA-59126, LS-14463, CS-0009079, W0015, K00058, SR-05000002318, Q6586709, SR-05000002318-2, BRD-K53635676-001-01-5, BRD-K53635676-001-02-3, Wedelolactone; 7-Methoxy-5,11,12-trihydroxy-coumestan, B0005-464576, Wedelolactone, European Pharmacopoeia (EP) Reference Standard, 1,8,9-Trihydroxy-3-methoxy-benzo[4,5]furo[3,2-c]chromen-6-one, 1,8,9-Trihydroxy-3-methoxy-6H-[1]benzofuro[3,2-c][1]benzopyran-6-one, 1,8,9-Trihydroxy-3-methoxy-6H-benzofuro[3,2-c][1]benzopyran-6-one; Wedelolactone, 3,13,14-trihydroxy-5-methoxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11,13,15-heptaen-9-one
Theoretical properties:
molecular_formula: C16H10O7
molecular_weight: 314.25 g/mol
exact_mass: 314.04265265 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 109 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Wedelolactone is a member of the class of coumestans that is coumestan with hydroxy substituents as positions 1, 8 and 9 and a methoxy substituent at position 3. It has a role as a metabolite, an antineoplastic agent, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a hepatoprotective agent and an apoptosis inducer. It is a delta-lactone, a polyphenol, an aromatic ether and a member of coumestans. It is functionally related to a coumestan.
chebi: A member of the class of coumestans that is coumestan with hydroxy substituents as positions 1, 8 and 9 and a methoxy substituent at position 3.
chembl: WEDELOLACTONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Wedelolactone is an organic chemical compound classified as a coumestan that occurs in Eclipta alba (false daisy) and in Wedelia calendulacea.