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3′,3′′′-Binaringenin

CAT: 0804-HY-N9788Size: 1 EachDry Ice: NoHazardous: No
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Description
3′,3′′′-Binaringenin is a Flavonoids product that can be isolated from the herbs of Selaginella uncinata[1].
CAS Number
145399-99-1
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/3-3-binaringenin.html
Smiles
O=C1C2=C(O)C=C(O)C=C2O[C@@H](C3=CC(C4=CC([C@@H]5OC6=CC(O)=CC(O)=C6C(C5)=O)=CC=C4O)=C(C=C3)O)C1
Molecular Formula
C30H22O10
Molecular Weight
542.49
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

3',3'''-Binaringenin
CAS Number145399-99-1
PubChem CID49779724
IUPAC Name2-[3-[5-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2-hydroxyphenyl]-4-hydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
Molecular FormulaC30H22O10
Molecular Weight542.5
XLogP4.5
Topological Polar Surface Area174
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Heavy Atom Count40
Formal Charge0
Complexity869
SMILES
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)C4=C(C=CC(=C4)C5CC(=O)C6=C(C=C(C=C6O5)O)O)O
InChI
InChI=1S/C30H22O10/c31-15-7-21(35)29-23(37)11-25(39-27(29)9-15)13-1-3-19(33)17(5-13)18-6-14(2-4-20(18)34)26-12-24(38)30-22(36)8-16(32)10-28(30)40-26/h1-10,25-26,31-36H,11-12H2
InChIKey
DAYMIXJCSHDNJF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3',3'''-Binaringenin
CAS: 145399-99-1
CID: 49779724
Formula: C30H22O10
MW: 542.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight542.5
XLogP34.5
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count3
Exact Mass542.12129689
Monoisotopic Mass542.12129689
Topological Polar Surface Area174 Ų
Heavy Atom Count40
Formal Charge0
Complexity869
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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