Silybin (mixture of Silybin A and Silybin B)
PubChem CID: 3086637
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| Compound Synonyms | Silybin, 802918-57-6, Legalon, Silibin, (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-one, SILYMARIN, 36804-17-8, Silibinin a-silibinin b mixt., Silybin (Standard), CHEMBL9509, HY-N0779AR, SCHEMBL14270800, SCHEMBL22398934, HY-N0779A, FS02332, CS-0138778, S0508, E80721, (2R,3R)-3,5,7-TRIHYDROXY-2-[3-(4-HYDROXY-3-METHOXYPHENYL)-2-(HYDROXYMETHYL)-2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL]-2,3-DIHYDRO-1-BENZOPYRAN-4-ONE, 2,3-Dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-6-(3,5,7-trihydroxy-4-oxobenzopyran-2-yl)benzodioxine, 678-483-8, Silibinin, 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-benzopyranone |
|---|---|
| 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;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (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-one |
| Prediction Hob | 0.0 |
| Target Id | NPT51, NPT211, NPT792, NPT151, NPT539, NPT60, NPT109, NPT212, NPT1654, NPT670, NPT72, NPT73 |
| Xlogp | 2.4 |
| Molecular Formula | C25H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SEBFKMXJBCUCAI-DBMPWETRSA-N |
| Fcsp3 | 0.24 |
| Logs | -4.792 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.524 |
| Compound Name | Silybin (mixture of Silybin A and Silybin B) |
| 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/t20?,23-,24?,25+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C2C(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 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Silybum Marianum (Plant) Rel Props:Source_db:cmaup_ingredients