Silyhermin
PubChem CID: 10389806
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| Compound Synonyms | Silyhermin, CHEBI:169173, LMPK12140415, (2S)-5,7-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzouran-5-yl]-2,3-dihydrochromen-4-one |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 733.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5,7-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C25H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AQRHXQBZDLTXPO-QOTJCZOLSA-N |
| Fcsp3 | 0.24 |
| Logs | -4.757 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.859 |
| Compound Name | Silyhermin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 466.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.680405105882354 |
| Inchi | InChI=1S/C25H22O9/c1-32-21-6-11(2-3-16(21)28)24-15(10-26)14-4-12(5-19(31)25(14)34-24)20-9-18(30)23-17(29)7-13(27)8-22(23)33-20/h2-8,15,20,24,26-29,31H,9-10H2,1H3/t15?,20-,24?/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)[C@@H]4CC(=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;npass_chem_all