(2S)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2,3-dihydrochromen-4-one
PubChem CID: 145955680
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| Compound Synonyms | CHEMBL4167043, BDBM50278883 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 739.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Target Id | NPT279 |
| Xlogp | 4.8 |
| Molecular Formula | C26H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JJARSASYHUWLHQ-YDRIMULJSA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -3.777 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.017 |
| Compound Name | (2S)-2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 470.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.514388070588235 |
| Inchi | InChI=1S/C26H30O8/c1-13(2)17(27)8-6-14(3)5-7-16-18(28)11-23-24(25(16)32)19(29)12-22(34-23)15-9-20(30)26(33-4)21(31)10-15/h5,9-11,17,22,27-28,30-32H,1,6-8,12H2,2-4H3/b14-5+/t17?,22-/m0/s1 |
| Smiles | CC(=C)C(CC/C(=C/CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC(=C(C(=C3)O)OC)O)O)/C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paulownia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients