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Isosilybin

CAT: 1410-M19043-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M19043-01Size:5 mg
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Description
Isosilybin and Silybin might be suitable candidates to design potent PXR antagonists to prevent drug-drug interactions via CYP3A4 in cancer patients.
CAS Number
72581-71-6
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
482.44
Molecular Formula
C25H22O10
Notes
Research use only, not for human use.
Receptor
CYP3A4

Chemical Information

Isosilybin

Isosilybin is a flavonolignan isolated from Silybum marianum. It has a role as a plant metabolite. It is a member of guaiacols, a secondary alpha-hydroxy ketone, a polyphenol and a flavonolignan.

CAS Number72581-71-6
PubChem CID21723007
IUPAC Name(2R,3R)-3,5,7-trihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
Molecular FormulaC25H22O10
Molecular Weight482.4
XLogP2.4
Topological Polar Surface Area155
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Heavy Atom Count35
Formal Charge0
Complexity750
SMILES
COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
InChI
InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-18-7-12(3-5-16(18)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20?,23-,24?,25+/m0/s1
InChIKey
FDQAOULAVFHKBX-DBMPWETRSA-N
Chemical Structure
2D Structure
2D structure of Isosilybin
CAS: 72581-71-6
CID: 21723007
Formula: C25H22O10
MW: 482.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight482.4
XLogP32.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count4
Exact Mass482.12129689
Monoisotopic Mass482.12129689
Topological Polar Surface Area155 Ų
Heavy Atom Count35
Formal Charge0
Complexity750
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
N2177-20Isosilybin
TN1804-01Isosilybin A
FI24728-01Isosilybin (isomeric mixture of isosilybin A&B)

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