Silymarin
PubChem CID: 5213
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| Compound Synonyms | SILYMARIN, Silybin, 65666-07-1, Legalon, 84604-20-6, (2R,3R)-3,5,7-trihydroxy-2-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one, 36804-17-8, Silibin, 142796-20-1, Apihepar, Silimarin, Silybin (7CI), 802918-57-6, 3,5,7-trihydroxy-2-(3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)chroman-4-one, 3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one, 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-, SMR000058272, SR-01000000093, Silybin, Silibinin A, Silymarin I, Laragon, Silmyarin, MFCD00872186, Silibinin B, Silibinin, INN, Silymarin,(S), 3,5,7-trihydroxy-2-[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)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one, Silybum substance E6, Silybin(Mixture A&B), MLS000028529, MLS006011786, (+/-)-SILYBIN, SCHEMBL678427, DTXSID00860287, CHEBI:125451, HMS1608M08, HMS2232P05, HMS3372B20, HMS3373N17, HMS3656K09, BCP30337, CHB91857, LBA80417, Silymarin group, mixture of isomers, BBL027841, BDBM50218276, STK396325, AKOS000546856, AKOS021984433, Silybin ( of silybin A and silybin B), NCGC00018179-02, NCGC00018179-03, NCGC00018179-04, NCGC00089738-02, NCGC00089738-03, 3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxy-phenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chroman-4-one, SY067261, VS-08600, NS00008723, C07610, Silibinin (mixture of Silybin A and Silybin B), Silybin, Silibinin A, Silymarin I, Silymarine I, SR-01000000093-5, SR-01000000093-6, SR-01000000093-7, SR-01000000093-8, SR-01000000093-9, Q27216069, B0005-464964, (2R,3R)-3,5,7-Trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-o ne, 3,5,7-Trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydro-4H-1-benzopyran-4-one, 3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-hydroxymethyl-2,3-dihydrobenzo[1,4]dioxin-6-yl]chroman-4-one |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 750.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q92887, P00915, P00918, P07451, P22748, P35218, Q9Y2D0, P23280, P43166, Q16790, O43570, Q8N1Q1, Q9ULX7, Q99N23, P33527, O42275, P81908, P10275, Q16236, Q03181, P04792 |
| Iupac Name | 3,5,7-trihydroxy-2-[3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Target Id | NPT947, NPT233, NPT1146, NPT1062, NPT1143, NPT1144, NPT1063, NPT955, NPT948, NPT949, NPT3101, NPT954 |
| Xlogp | 2.4 |
| Molecular Formula | C25H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SEBFKMXJBCUCAI-UHFFFAOYSA-N |
| Fcsp3 | 0.24 |
| Logs | -4.792 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.524 |
| Compound Name | Silymarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 482.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.14470562857143 |
| 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 |
| 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 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anastatica Hierochuntica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Saururus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Silybum Marianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all