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2,3-Dehydrosilybin B

CAT: 0804-HY-N12360A-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N12360A-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
2,3-Dehydrosilybin B is an enantiomer formed by the oxidation of the natural flavonolignans silybin A[1].
CAS Number
142796-24-5
UNSPSC
12352005
Target
UGT
Type
Natural Products
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/2-3-dehydrosilybin-b.html
Purity
98.11
Solubility
10 mM in DMSO
Smiles
OC[C@H]1[C@H](C2=CC(OC)=C(C=C2)O)OC3=CC(C(OC4=CC(O)=CC(O)=C45)=C(O)C5=O)=CC=C3O1
Molecular Formula
C25H20O10
Molecular Weight
480.42
References & Citations
[1]Vrba J, et al. Metabolism of 2,3-Dehydrosilybin A and 2,3-Dehydrosilybin B: A Study with Human Hepatocytes and Recombinant UDP-Glucuronosyltransferases and Sulfotransferases. Antioxidants (Basel) . 2021 Jun 14;10 (6) :954.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

2-[(2S,3S)-2,3-Dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-3,5,7-trihydroxy-4H-1-benzopyran-4-one
CAS Number142796-24-5
PubChem CID12051803
IUPAC Name3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one
Molecular FormulaC25H20O10
Molecular Weight480.4
XLogP3.1
Topological Polar Surface Area155
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count35
Formal Charge0
Complexity816
SMILES
COC1=C(C=CC(=C1)[C@H]2[C@@H](OC3=C(O2)C=C(C=C3)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
InChI
InChI=1S/C25H20O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,24,26-29,31H,10H2,1H3/t20-,24-/m0/s1
InChIKey
BVKQRAYKLBRNIK-RDPSFJRHSA-N
Chemical Structure
2D Structure
2D structure of 2-[(2S,3S)-2,3-Dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-3,5,7-trihydroxy-4H-1-benzopyran-4-one
CAS: 142796-24-5
CID: 12051803
Formula: C25H20O10
MW: 480.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight480.4
XLogP33.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass480.10564683
Monoisotopic Mass480.10564683
Topological Polar Surface Area155 Ų
Heavy Atom Count35
Formal Charge0
Complexity816
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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