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| CAS Number | 36804-17-8 |
| Catalog Number | AG003U9T(AGN-PC-0RCSO2) |
| Chemical Name | Silybin (mixture of Silybin A and Silybin B) |
| IUPAC Name | (2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one |
| 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 |
| InChI Key | SEBFKMXJBCUCAI-HKTJVKLFSA-N |
| MDL Number | MFCD00872186 |
| Molecular Formula | C25H22O10 |
| Molecular Weight | 482.4362 |
| NSC Number | 651520 |
| SMILES | COC1=C(O)C=CC([C@@H]2[C@@H](CO)OC3=C(C=C([C@@H]4[C@@H](O)C(C5=C(O)C=C(O)C=C5O4)=O)C=C3)O2)=C1 |
| UNII | 33X338MNE4 |
| Synonyms | 2,3 Dehydrosilybin,
2,3-dehydrosilybin,
Alepa forte,
Alepa-forte,
Ardeyhepan,
Cefasilymarin,
durasilymarin,
Hepa loges,
Hepa Merz Sil,
hepa-loges,
Hepa-Merz Sil,
HepaBesch,
Hepar Pasc,
Hepar-Pasc,
Heparsyx,
Heplant,
Lagosa,
legalon forte,
silibin,
silibinin,
Silibinin A,
Silibinin B,
silybin,
silybin A,
silybin B,
silybinin,
silibinin,
Silybin,
22888-70-6,
SILYMARIN,
Silymarin I,
Flavobin,
Silibinin A,
Silybin A,
Silibinine,
Silliver,
Silybine,
Silibininum,
Silibinina,
Flavobin Spofa,
Silymarine I,
Silibinin [INN],
Silymarine,
Silibinine [INN-French],
Silibininum [INN-Latin],
Silibinina [INN-Spanish],
7C3MT,
Legalon,
UNII-33X338MNE4,
EINECS 245-302-5,
NSC 651520,
Silibin,
Silimarin,
CHEBI:9144,
33X338MNE4,
Silibinin (INN),
C25H22O10,
NSC651520,
NCGC00091057-01,
DSSTox_CID_6018,
DSSTox_RID_77985,
DSSTox_GSID_26018,
(2R,3R)-3,5,7-trihydroxy-2-((2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)chroman-4-one,
silybinin,
Silibinin (mixture of A/B isomers),
MFCD00872186,
Silybin (7CI),
Silybin (Mixture of Silybin A and B),
(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxy-phenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chroman-4-one,
(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-4H-chromen-4-one,
3,5,7-Trihydroxy-2-(3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxan-6-yl)-4-chromanone,
4H-1-Benzopyran-4-one, 2,3-dihydro-2-(2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl)-3,5,7-trihydroxy-, (2R-(2-alpha,3-beta,6(2R*,3R*)))-,
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-(2alpha,3beta,6(2R*,3R*)))-,
CAS-22888-70-6,
36804-17-8,
dura-silymarin,
CCRIS 9378,
Silibinin(Silybin),
802918-57-6,
Legalon (TN),
Silibinin (Silybin),
Silybin, Technical grade,
AC1L1LUB,
AC1Q6OSA,
Spectrum2_001694,
Spectrum3_001132,
Spectrum4_001978,
Spectrum5_001893,
SILYBIN (MIXTURE OF SILYBIN A AND SILYBIN B),
BSPBio_002623,
KBioGR_002481,
MLS001304057,
SCHEMBL324884,
SPECTRUM1505256,
SPBio_001648,
CHEMBL431701,
MEGxp0_001301,
DTXSID8026018,
KBio3_002123,
KS-00000KGH,
SEBFKMXJBCUCAI-HKTJVKLFSA-N,
HMS1922P05,
HMS2232P03,
2,3-Dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-6-(3,5,7-trihydroxy-4-oxobenzopyran-2-yl)benzodioxin,
2-[2R,3R-Dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxin-6-yl]-2R,3R-dihydro-3,5,7-trihydroxy-4H-1-benzopyran-4-one,
ZINC2033589,
Tox21_111070,
Tox21_200755,
AN-924,
BDBM50084982,
CCG-38779,
MFCD03225424,
s2357,
Silibinin solution, 20 mM in DMSO,
Silybin, mixture of isomers A and B,
AKOS004119918,
Tox21_111070_1,
API0026191,
CS-2128,
DB09298,
DS-9661,
LS-2125,
MCULE-6463439345,
MCULE-8379030042,
NSC-651520,
SDCCGMLS-0066916.P001,
SMP2_000323,
NCGC00091057-02,
NCGC00091057-03,
NCGC00091057-05,
NCGC00258309-01,
Silybin A (constituent of milk thistle),
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)-,
BP-30210,
HY-13748,
R765,
SMR000718776,
SBI-0207018.P001,
Silibinin, disposable screening library format,
88S706,
A10842,
D08515,
W-2484,
AB00876265_06,
SR-01000799140,
Q-100291,
SR-01000799140-2,
BRD-K80353138-001-02-2,
BRD-K80353138-001-07-1,
Silibinin [mixture of A (2R,3R) and B (2R,3R) isomers],
UNII-4RKY41TBTF component SEBFKMXJBCUCAI-HKTJVKLFSA-N,
Silibinin (mixture of A/B isomers) solution, 20 mM in DMSO,
(2R,3R)-3,5,7-trihydroxy-2-((2,3-anti)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)chroman-4-one,
(2R,3R)-3,5,7-trihydroxy-2-(3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)chroman-4-one,
(2R,3R)-3,5,7-Trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxy-phenyl)-2-hydroxymethyl-2,3-dihydro-benzo[1,4]dioxin-6-yl]-chroman-4-one,
(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one,
(2R,3R)-3,5,7-Trihydroxy-2-[3-(4-hydroxy-3-methoxy-phenyl)-2-hydroxymethyl-2,3-dihydro-benzo[1,4]dioxin-6-yl]-chroman-4-one,
3,5,7-Trihydroxy-2-(3-(4-hydroxy-3-methoxyphenyl)- 2-(hydroxymethyl)-1,4-benzodioxan-6-yl)-4-chromanone,
3,5,7-Trihydroxy-2-[3-(4-hydroxy-3-methoxy-phenyl)-2-hydroxymethyl-2,3-dihydro-benzo[1,4]dioxin-6-yl]-chroman-4-one,
3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-hydroxymethyl-(2R,3R)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl]-(2R,3R)-3,4-dihydro-2H-4-chromenone,
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)-,
NCGC00091057-07!(2R,3R)-3,5,7-trihydroxy-2-[(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one,
Carsil,
durasilymarin,
Cefasilymarin,
Ardeyhepan,
Flavobion,
Heparsyx,
KARSIL,
Hepatos,
Heplant,
Lagosa,
legalon forte,
HepaBesch,
hepa-loges,
Milk thistle,
Alepa forte,
Alepa-forte,
Wild Artichoke,
Hepa loges,
Silybum marianum,
Silibinin B,
Hepar Pasc,
Hepar-Pasc,
Silybin B,
Hepa Merz Sil,
Hepa-Merz Sil,
Legalon 70,
2,3-dehydrosilybin,
2,3 Dehydrosilybin,
UNII-4RKY41TBTF,
UNII-822I9LEJ7S,
CCRIS 7096,
CID31553,
ACN-035617,
CS-O-30777,
C25-H22-O10,
C440975,
D012838,
Milk Thistle (Silybum marianum) Extract or Powder,
D000077385,
Milk Thistle (Silybum marianum) Extract or Powder [seed],
65666-07-1,
142797-34-0,
4-Chromanone, 3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-1,4-benzodioxan-6-yl]-,
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)-,
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-,
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-,
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-[2.alpha.,3.beta.,6(2R*,3R*)]]-,
|
| Complexity | 750 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 482.121g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 482.441g/mol |
| Monoisotopic Mass | 482.121g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 155A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
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