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Silymarin(CAS No. 22888-70-6)

Silymarin C25H22O10 (cas 22888-70-6) Molecular Structure

22888-70-6 Structure

Identification and Related Records

【Name】
Silymarin
【CAS Registry number】
22888-70-6
【Synonyms】
4H-1-Benzopyran-4-one,2-[(2R,3R)-2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-,(2R,3R)-
4-Chromanone,3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxan-6-yl]-(8CI)
4H-1-Benzopyran-4-one,2-[2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-,[2R-[2a,3b,6(2R*,3R*)]]-
Silybin (7CI)
1,4-Benzodioxin,4H-1-benzopyran-4-one deriv.
7C3MT
Silibinin
Silliver
Silybin A
Silybinb1
Silybine
Silybum substance E6
Silymarin I
Silymarin MZ 80
Silymarine I
Milk thistle P.E(Silibinin)
Silymarine
【EINECS(EC#)】
245-302-5
【Molecular Formula】
C25H22 O10 (Products with the same molecular formula)
【Molecular Weight】
482.43618
【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-/m1/s1
【InChIKey】
SEBFKMXJBCUCAI-HKTJVKLFSA-N
【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
【Isomers 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
【MOL File】
22888-70-6.mol

Chemical and Physical Properties

【Appearance】
solid
【Density】
1.527g/cm3
【Melting Point】
164-174°C
【Boiling Point】
793°Cat760mmHg
【Flash Point】
274.5°C
【Water】
Stability Stable. Incompatible with strong oxidizing agents, strong bases. Toxicology May be harmful - toxicology not fully investigated. Skin, eye andrespiratory irritant. Toxic
【Solubilities】

【Stability】
Stable. Incompatible with strong oxidizing agents, strong bases.
【Storage temp】
?20°C
【Computed Properties】
Molecular Weight:482.43618 [g/mol]
Molecular Formula:C25H22O10
XLogP3-AA:2.4
H-Bond Donor:5
H-Bond Acceptor:10
Rotatable Bond Count:4
Tautomer Count:117
Exact Mass:482.121297
MonoIsotopic Mass:482.121297
Topological Polar Surface Area:155
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
Feature 3D Acceptor Count:7
Feature 3D Donor Count:5
Feature 3D Ring Count:5
Effective Rotor Count:5.4
Conformer Sampling RMSD:0.8
CID Conformer Count:143

Safety and Handling

【Hazard Codes】
Xi
【Risk Statements】
R36/37/38
【Safety Statements 】
S26;S37/39
【Safety】

Hazard Codes:?IrritantXi
Risk Statements: 36/37/38?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-37/39-24/25-22-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S37/39:Wear suitable gloves and eye/face protection.?
S24/25:Avoid contact with skin and eyes.?
S22:Do not breathe dust.?
S36:Wear suitable protective clothing.
RIDADR: 3172
WGK Germany: 3
RTECS: DJ2981770

【Transport】
3172
【Specification】

? 4H-1-Benzopyran-4-one,2-[(2R,3R)-2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-,(2R,3R)- ,?its cas register number is 22888-70-6. It also can be called?3,5,7-Trihydroxy-2-(3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxan-6-yl)-4-chromanone ; 7C3MT ; Flavobin ;?
?Flavobin Spofa ; NSC 651520 ; Silibinin ; Silibinina?; Silibinine ; Silibininum ; Silliver ; Silybine ; Silymarin ; Silymarin I ;
?Silymarine I . 4H-1-Benzopyran-4-one,2-[(2R,3R)-2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2,3-dihydro-3,5,7-trihydroxy-,(2R,3R)- (CAS NO.22888-70-6) is irritating to eyes, respiratory system and skin.

Biomedical Effects and Toxicity

【Pharmacological Action】
- Naturally occurring or synthetic substances that inhibit or retard the oxidation of a substance to which it is added. They counteract the harmful and damaging effects of oxidation in animal tissues.

Supplier Location

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