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Neoschaftoside

CAT: 0931-TN6567Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN6567Size:5 mg
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CAS Number
61328-41-4
Bioactivity
Neoschaftoside has antioxidant activity.
Smiles
OC=1C(=C2C(=C(O)C1[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C=C(O2)C4=CC=C(O)C=C4)[C@@H]5[C@H](O)[C@@H](O)[C@@H](O)CO5
Molecular Formula
C26H28O14
Molecular Weight
564.49
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Neoschaftoside

Neoschaftoside is a flavone C-glycoside that is apigenin attached to a beta-D-glucopyranosyl and a beta-L-arabinopyranosyl residues at positions 6 and 8 respectively via C-glycosidic linkage. It has a role as a plant metabolite. It is a dihydroxyflavone and a flavone C-glycoside. It is functionally related to an apigenin.

CAS Number61328-41-4
PubChem CID442619
IUPAC Name5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
Molecular FormulaC26H28O14
Molecular Weight564.5
XLogP-2.2
Topological Polar Surface Area247
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count14
Rotatable Bond Count4
Heavy Atom Count40
Formal Charge0
Complexity938
SMILES
C1[C@@H]([C@@H]([C@H]([C@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC=C(C=C5)O)O)O)O
InChI
InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25+,26-/m0/s1
InChIKey
MMDUKUSNQNWVET-LQYCTPBQSA-N
Chemical Structure
2D Structure
2D structure of Neoschaftoside
CAS: 61328-41-4
CID: 442619
Formula: C26H28O14
MW: 564.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight564.5
XLogP3-2.2
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count14
Rotatable Bond Count4
Exact Mass564.14790556
Monoisotopic Mass564.14790556
Topological Polar Surface Area247 Ų
Heavy Atom Count40
Formal Charge0
Complexity938
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19179174Neoschaftoside

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