Neosilyhermin B
PubChem CID: 42607998
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| Compound Synonyms | Neosilyhermin B, CHEBI:179168, LMPK12140417, (2S)-5,7-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzouran-4-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;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-4-yl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C25H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ODFCTVKAFKIYJI-ICEPTDCXSA-N |
| Fcsp3 | 0.24 |
| Logs | -4.828 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.812 |
| Compound Name | Neosilyhermin B |
| 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/c1-32-20-6-11(2-4-15(20)28)24-14(10-26)22-13(3-5-16(29)25(22)34-24)19-9-18(31)23-17(30)7-12(27)8-21(23)33-19/h2-8,14,19,24,26-30H,9-10H2,1H3/t14?,19-,24?/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C2C(C3=C(C=CC(=C3O2)O)[C@@H]4CC(=O)C5=C(C=C(C=C5O4)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