(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(2-hydroxy-7-methyl-3-methylideneoct-6-enyl)-2,3-dihydrochromen-4-one
PubChem CID: 122178779
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| Compound Synonyms | CHEMBL3580671 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(2-hydroxy-7-methyl-3-methylideneoct-6-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C26H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QOCMJNYAMYAFJX-BPARTEKVSA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -3.762 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.32 |
| Compound Name | (2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(2-hydroxy-7-methyl-3-methylideneoct-6-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 454.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.7570087090909094 |
| Inchi | InChI=1S/C26H30O7/c1-14(2)6-5-7-15(3)19(28)11-17-20(29)12-24-25(26(17)31)21(30)13-22(33-24)16-8-9-18(27)23(10-16)32-4/h6,8-10,12,19,22,27-29,31H,3,5,7,11,13H2,1-2,4H3/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)OC)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