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Neobavaisoflavone 100mg

CAT: 0628-A15656-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A15656-100Size:100 mg
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CAS Number
41060-15-5

Chemical Information

Neobavaisoflavone

Neobavaisoflavone is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone with an additonal hydroxy group at position 4' and a prenyl group at position 3'. Isolated from seeds of Psoralea corylifolia, it exhibits inhibitory activity against DNA polymerase and platelet aggregation. It has a role as an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor, an antineoplastic agent, a platelet aggregation inhibitor and a plant metabolite.

CAS Number41060-15-5
PubChem CID5320053
IUPAC Name7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one
Molecular FormulaC20H18O4
Molecular Weight322.4
XLogP4.4
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity532
SMILES
CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)C
InChI
InChI=1S/C20H18O4/c1-12(2)3-4-14-9-13(5-8-18(14)22)17-11-24-19-10-15(21)6-7-16(19)20(17)23/h3,5-11,21-22H,4H2,1-2H3
InChIKey
OBGPEBYHGIUFBN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Neobavaisoflavone
CAS: 41060-15-5
CID: 5320053
Formula: C20H18O4
MW: 322.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight322.4
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass322.12050905
Monoisotopic Mass322.12050905
Topological Polar Surface Area66.8 Ų
Heavy Atom Count24
Formal Charge0
Complexity532
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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