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Semilicoisoflavone B

CAT: 0127-BUP20269Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
129280-33-7
Smiles
O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(OC)C3

Chemical Information

Semilicoisoflavone B

Semilicoisoflavone B is a member of the class of 7-hydroxyisoflavones that is 2',2'-dimethyl-2'H,4H-3,6'-bichromen-4-one substituted by hydroxy groups at positions 5, 7 and 8'. It has been isolated from Glycyrrhiza uralensis. It has a role as an EC 1.1.1.21 (aldehyde reductase) inhibitor and a plant metabolite.

CAS Number129280-33-7
PubChem CID5481948
IUPAC Name5,7-dihydroxy-3-(8-hydroxy-2,2-dimethylchromen-6-yl)chromen-4-one
Molecular FormulaC20H16O6
Molecular Weight352.3
XLogP3.6
Topological Polar Surface Area96.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count26
Formal Charge0
Complexity638
SMILES
CC1(C=CC2=C(O1)C(=CC(=C2)C3=COC4=CC(=CC(=C4C3=O)O)O)O)C
InChI
InChI=1S/C20H16O6/c1-20(2)4-3-10-5-11(6-15(23)19(10)26-20)13-9-25-16-8-12(21)7-14(22)17(16)18(13)24/h3-9,21-23H,1-2H3
InChIKey
LWZACZCRAUQSLH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Semilicoisoflavone B
CAS: 129280-33-7
CID: 5481948
Formula: C20H16O6
MW: 352.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight352.3
XLogP33.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass352.09468823
Monoisotopic Mass352.09468823
Topological Polar Surface Area96.2 Ų
Heavy Atom Count26
Formal Charge0
Complexity638
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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