(2S)-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-2,3-dihydrochromen-4-one
PubChem CID: 145957172
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| Compound Synonyms | CHEMBL4160635, BDBM50278908 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 722.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Target Id | NPT279 |
| Xlogp | 4.5 |
| Molecular Formula | C26H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PMYDFIHKZVYFAG-FZXOMJPYSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -3.96 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.769 |
| Compound Name | (2S)-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 472.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.325287270588237 |
| Inchi | InChI=1S/C26H32O8/c1-14(6-5-9-26(2,3)32)7-8-16-17(27)12-21-23(24(16)30)18(28)13-20(34-21)15-10-19(29)25(31)22(11-15)33-4/h7,10-12,20,27,29-32H,5-6,8-9,13H2,1-4H3/b14-7+/t20-/m0/s1 |
| Smiles | C/C(=C\CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC(=C(C(=C3)OC)O)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