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4”-O-Glucosylvitexin

CAT: 0013-GTR19240943-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19240943-01Size:10 mg
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Description
This research compound is a natural TPO inhibitor purified from hawthorn (Crataegus pinnatifida) fruit. It is used in biochemical studies to investigate thyroid peroxidase activity and related metabolic pathways in both in vitro and cellular assay systems.
CAS Number
123063-33-2
Smiles
O (C1=C2C (C (=O) C=C (O2) C3=CC=C (O) C=C3) =C (O) C=C1O) [C@H]4[C@H] (O[C@@H]5O[C@@H] (CO) [C@H] (O) [C@@H] (O) [C@H]5O) [C@@H] (O) [C@H] (O) [C@@H] (CO) O4
Molecular Formula
C27H30O16
Molecular Weight
610.52
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

8-(((2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

Vitexin-4 inverted exclamation marka-o-glucoside has been reported in Setaria italica and Gratiola officinalis with data available.

CAS Number123063-33-2
PubChem CID57387656
IUPAC Name8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Molecular FormulaC27H30O16
Molecular Weight610.5
XLogP-1.1
Topological Polar Surface Area266
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count16
Rotatable Bond Count7
Heavy Atom Count43
Formal Charge0
Complexity988
SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)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
InChI
InChI=1S/C27H30O16/c28-7-15-18(34)20(36)22(38)26(40-15)43-25-21(37)19(35)16(8-29)41-27(25)42-23-13(33)5-11(31)17-12(32)6-14(39-24(17)23)9-1-3-10(30)4-2-9/h1-6,15-16,18-22,25-31,33-38H,7-8H2/t15-,16-,18-,19-,20+,21+,22-,25-,26+,27+/m1/s1
InChIKey
FHPGRJSWCJSVEN-OWNIHXIWSA-N
Chemical Structure
2D Structure
2D structure of 8-(((2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
CAS: 123063-33-2
CID: 57387656
Formula: C27H30O16
MW: 610.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight610.5
XLogP3-1.1
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count16
Rotatable Bond Count7
Exact Mass610.15338487
Monoisotopic Mass610.15338487
Topological Polar Surface Area266 Ų
Heavy Atom Count43
Formal Charge0
Complexity988
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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