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Isoscoparin-7-O-glucoside

CAT: 0013-GTR19236161-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19236161-01Size:50 mg
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Description
Isoscoparin-7-O-glucoside, a barley leaf flavonoid, demonstrates anti-inflammatory activity linked to its phenolic content and COX-2 inhibition. This compound is a useful research tool for investigating inflammatory pathways in both in vitro and in vivo experimental models.
CAS Number
50307-26-1
Field of Research
Immunology & Inflammation, Neuroscience
Smiles
O (C1=C (C (O) =C2C (=C1) OC (=CC2=O) C3=CC (OC) =C (O) C=C3) [C@@H]4O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]4O) [C@@H]5O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]5O
Molecular Formula
C28H32O16
Molecular Weight
624.54
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Isoscoparin 7-O-glucoside

7-O-beta-D-glucosylisoscoparin is a C-glycosyl compound, a monomethoxyflavone, a dihydroxyflavone, a glycosyloxyflavone and a monosaccharide derivative. It has a role as a metabolite. It is functionally related to an isoscoparin.

CAS Number50307-26-1
PubChem CID72193680
IUPAC Name5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Molecular FormulaC28H32O16
Molecular Weight624.5
XLogP-1.6
Topological Polar Surface Area266
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count16
Rotatable Bond Count7
Heavy Atom Count44
Formal Charge0
Complexity1030
SMILES
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
InChI
InChI=1S/C28H32O16/c1-40-13-4-9(2-3-10(13)31)12-5-11(32)18-14(41-12)6-15(43-28-26(39)24(37)21(34)17(8-30)44-28)19(22(18)35)27-25(38)23(36)20(33)16(7-29)42-27/h2-6,16-17,20-21,23-31,33-39H,7-8H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26-,27+,28-/m1/s1
InChIKey
OIGSSDJKYJBKMU-JFECCKQBSA-N
Chemical Structure
2D Structure
2D structure of Isoscoparin 7-O-glucoside
CAS: 50307-26-1
CID: 72193680
Formula: C28H32O16
MW: 624.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight624.5
XLogP3-1.6
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count16
Rotatable Bond Count7
Exact Mass624.16903493
Monoisotopic Mass624.16903493
Topological Polar Surface Area266 Ų
Heavy Atom Count44
Formal Charge0
Complexity1030
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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