(2S)-5,7-dihydroxy-6-(2-hydroxy-7-methyl-3-methylideneoct-6-enyl)-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID: 122178784
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| Compound Synonyms | CHEMBL3581349 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 661.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5,7-dihydroxy-6-(2-hydroxy-7-methyl-3-methylideneoct-6-enyl)-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C25H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GPHIDEIQYPAQLK-BPARTEKVSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.563 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.364 |
| Compound Name | (2S)-5,7-dihydroxy-6-(2-hydroxy-7-methyl-3-methylideneoct-6-enyl)-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.6038082129032265 |
| Inchi | InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)19(27)11-18-20(28)12-23-24(25(18)30)21(29)13-22(31-23)16-7-9-17(26)10-8-16/h5,7-10,12,19,22,26-28,30H,3-4,6,11,13H2,1-2H3/t19?,22-/m0/s1 |
| Smiles | CC(=CCCC(=C)C(CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paulownia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients