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Wedelolactone 1mg

CAT: 0628-A14804-1Size: 1 mgDry Ice: NoHazardous: No
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CAS Number
524-12-9

Chemical Information

Wedelolactone

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.

CAS Number524-12-9
PubChem CID5281813
IUPAC Name1,8,9-trihydroxy-3-methoxy-[1]benzofuro[3,2-c]chromen-6-one
Molecular FormulaC16H10O7
Molecular Weight314.25
XLogP2.4
Topological Polar Surface Area109
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity483
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
Chemical Structure
2D Structure
2D structure of Wedelolactone
CAS: 524-12-9
CID: 5281813
Formula: C16H10O7
MW: 314.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight314.25
XLogP32.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Exact Mass314.04265265
Monoisotopic Mass314.04265265
Topological Polar Surface Area109 Ų
Heavy Atom Count23
Formal Charge0
Complexity483
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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