CID 45039613
PubChem CID: 45039613
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| Compound Synonyms | Isosilybin, 72581-71-6, Isosilybinin, AKOS028109753, AS-79558, (3R)-3,5,7-trihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-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;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-3,5,7-trihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C25H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDQAOULAVFHKBX-LRNALIEASA-N |
| Fcsp3 | 0.24 |
| Logs | -4.792 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.524 |
| Compound Name | CID 45039613 |
| 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)33-18-7-12(3-5-16(18)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=CC(=C3)C4[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