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AC1OFCT7

AC1OFCT7

Synopsis, Chemistry

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Also known as: Silymarin, Zinc4016719, N1711

Molecular Formula

C₂₅H₂₂O₁₀

Molecular Weight

482.4 g/mol

InChI Key

SEBFKMXJBCUCAI-VDVKDMFPSA-N

A mixture of flavonoids extracted from seeds of the MILK THISTLE, Silybum marianum. It consists primarily of silybin and its isomers, silicristin and silidianin. Silymarin displays antioxidant and membrane stabilizing activity. It protects various tissues and organs against chemical injury, and shows potential as an antihepatoxic agent.

1 2D Structure

AC1OFCT7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one

2.1.2 InChI

InChI=1S/C25H22O10/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/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24-,25-/m0/s1

2.1.3 InChI Key

SEBFKMXJBCUCAI-VDVKDMFPSA-N

2.1.4 Canonical SMILES

COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=C(C=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O

2.1.5 Isomeric SMILES

COC1=C(C=CC(=C1)[C@H]2[C@@H](OC3=C(O2)C=C(C=C3)[C@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Carsil

2. Karsil

3. Legalon

4. Silimarin

5. Silymarin

2.2.2 Depositor-Supplied Synonyms

1. Silymarin

2. Zinc4016719

3. N1711

2.3 Create Date

2006-07-29

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₂O₁₀
Molecular Weight	482.4 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	4
Exact Mass	482.12129689 g/mol
Monoisotopic Mass	482.12129689 g/mol
Topological Polar Surface Area	155 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	750
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Antioxidants

Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues. (See all compounds classified as Antioxidants.)

Protective Agents

Synthetic or natural substances which are given to prevent a disease or disorder or are used in the process of treating a disease or injury due to a poisonous agent. (See all compounds classified as Protective Agents.)

4.2 ATC Code

A - Alimentary tract and metabolism

A05 - Bile and liver therapy

A05B - Liver therapy, lipotropics

A05BA - Liver therapy

A05BA03 - Silymarin