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Isoorientin 500mg

CAT: 0628-A12075-500Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0628-A12075-500Size:500 mg
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CAS Number
4261-42-1

Chemical Information

Isoorientin

Isoorientin is a flavone C-glycoside consisting of luteolin having a beta-D-glucosyl residue at the 6-position. It has a role as an antineoplastic agent and a radical scavenger. It is a tetrahydroxyflavone and a flavone C-glycoside. It is functionally related to a luteolin. It is a conjugate acid of an isoorientin(1-).

CAS Number4261-42-1
PubChem CID114776
IUPAC Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Molecular FormulaC21H20O11
Molecular Weight448.4
XLogP-0.2
Topological Polar Surface Area197
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count11
Rotatable Bond Count3
Heavy Atom Count32
Formal Charge0
Complexity729
SMILES
C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
InChI
InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1
InChIKey
ODBRNZZJSYPIDI-VJXVFPJBSA-N
Chemical Structure
2D Structure
2D structure of Isoorientin
CAS: 4261-42-1
CID: 114776
Formula: C21H20O11
MW: 448.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight448.4
XLogP3-0.2
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count11
Rotatable Bond Count3
Exact Mass448.10056145
Monoisotopic Mass448.10056145
Topological Polar Surface Area197 Ų
Heavy Atom Count32
Formal Charge0
Complexity729
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
584955Isoorientin
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HY-N16550Isoorientin-2''-O-rhamnoside
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