(2S)-5,7-dihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID: 86268083
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| Compound Synonyms | CHEMBL4175745, SCHEMBL16105669, SCHEMBL16105673, BDBM50278901 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5,7-dihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Target Id | NPT279 |
| Xlogp | 4.9 |
| Molecular Formula | C25H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GGJWFQPCCKDROS-QMNUCZKJSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.696 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.163 |
| Compound Name | (2S)-5,7-dihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 426.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.452507412903227 |
| Inchi | InChI=1S/C25H30O6/c1-15(5-4-12-25(2,3)30)6-11-18-19(27)13-22-23(24(18)29)20(28)14-21(31-22)16-7-9-17(26)10-8-16/h6-10,13,21,26-27,29-30H,4-5,11-12,14H2,1-3H3/b15-6+/t21-/m0/s1 |
| Smiles | C/C(=C\CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)/CCCC(C)(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