Isonymphaeol B
PubChem CID: 10070991
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| Compound Synonyms | Isonymphaeol B, CHEBI:66096, 5,7,3',4'-tetrahydroxy-5'-C-geranylflavanone, (2S)-2-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,5-dihydroxyphenyl}-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one, (2S)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one, Isonymphaeol-B, (2S)-2-(3-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-4,5-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-4H-chromen-4-one, (2S)-2-(3-((2E)-3,7-dimethylocta-2,6-dienyl)-4,5-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one, SCHEMBL7796490, SCHEMBL16105769, Q27134611, 682340-87-0 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C25H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AMSGNHVRVKYLPO-CEMXSPGASA-N |
| Fcsp3 | 0.32 |
| Logs | -0.158 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.711 |
| Compound Name | Isonymphaeol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.016308212903226 |
| Inchi | InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-8-16-9-17(10-21(29)25(16)30)22-13-20(28)24-19(27)11-18(26)12-23(24)31-22/h5,7,9-12,22,26-27,29-30H,4,6,8,13H2,1-3H3/b15-7+/t22-/m0/s1 |
| Smiles | CC(=CCC/C(=C/CC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O)O)/C)C |
| Nring | 16.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Rockii (Plant) Rel Props:Source_db:cmaup_ingredients