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Antioxidant agent-14

CAT: 0804-HY-N12271-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N12271-01Size:1 mg
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Description
Antioxidant agent-14 is a kaempferol glycoside isolated from the leaves of Brassica juncea[1].
CAS Number
1203589-26-7
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/antioxidant-agent-14.html
Solubility
10 mM in DMSO
Smiles
O=C(C(O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)=C(C3=CC=C(C=C3)O)OC4=CC(O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO[C@@H]6O[C@@H]([C@H]([C@@H]([C@H]6O)O)O)CO)=C7)C4=C7O
Molecular Formula
C39H50O26
Molecular Weight
934.80
References & Citations
[1]Jung HA, et al. Kaempferol glycosides with antioxidant activity from Brassica juncea. Arch Pharm Res. 2009 Oct;32 (10) :1379-84.4
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Antioxidant agent-14
CAS Number1203589-26-7
PubChem CID169450662
IUPAC Name3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Molecular FormulaC39H50O26
Molecular Weight934.8
XLogP-4.8
Topological Polar Surface Area424
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count26
Rotatable Bond Count13
Heavy Atom Count65
Formal Charge0
Complexity1600
SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
InChI
InChI=1S/C39H50O26/c40-7-16-21(45)26(50)30(54)36(60-16)57-10-19-24(48)28(52)31(55)37(63-19)58-13-5-14(44)20-15(6-13)59-33(11-1-3-12(43)4-2-11)34(25(20)49)64-39-35(29(53)23(47)18(9-42)62-39)65-38-32(56)27(51)22(46)17(8-41)61-38/h1-6,16-19,21-24,26-32,35-48,50-56H,7-10H2/t16-,17-,18-,19-,21-,22-,23-,24-,26+,27+,28+,29+,30-,31-,32-,35-,36-,37-,38+,39+/m1/s1
InChIKey
VIBPHBSYUMOHKX-UYBBVQPVSA-N
Chemical Structure
2D Structure
2D structure of Antioxidant agent-14
CAS: 1203589-26-7
CID: 169450662
Formula: C39H50O26
MW: 934.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight934.8
XLogP3-4.8
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count26
Rotatable Bond Count13
Exact Mass934.25903170
Monoisotopic Mass934.25903170
Topological Polar Surface Area424 Ų
Heavy Atom Count65
Formal Charge0
Complexity1600
Isotope Atom Count0
Defined Atom Stereocenter Count20
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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