(+)-Tephrorin A
PubChem CID: 10812337
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| Compound Synonyms | (+)-Tephrorin A, CHEBI:66199, (2S)-8-[(2S,3R,4S)-4-(acetyloxy)tetrahydro-2-hydroxy-5,5-dimethyl-3-furanyl]-2,3-dihydro-7-methoxy-2-phenyl-4H-1-benzopyran-4-one, [(3S,4R,5S)-5-hydroxy-4-[(2S)-7-methoxy-4-oxo-2-phenyl-2,3-dihydrochromen-8-yl]-2,2-dimethyloxolan-3-yl] acetate, ((3S,4R,5S)-5-hydroxy-4-((2S)-7-methoxy-4-oxo-2-phenyl-2,3-dihydrochromen-8-yl)-2,2-dimethyloxolan-3-yl) acetate, (2S)-8-((2S,3R,4S)-4-(Acetyloxy)tetrahydro-2-hydroxy-5,5-dimethyl-3-furanyl)-2,3-dihydro-7-methoxy-2-phenyl-4H-1-benzopyran-4-one, ((3S,5S)-5-hydroxy-4-((2S)-7-methoxy-4-oxo-2-phenyl-2,3-dihydrochromen-8-yl)-2,2-dimethyloxolan-3-yl) acetate, [(3S,5S)-5-hydroxy-4-[(2S)-7-methoxy-4-oxo-2-phenyl-2,3-dihydrochromen-8-yl]-2,2-dimethyloxolan-3-yl] acetate, Q27134735, 261767-62-8 |
|---|---|
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 671.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3S,4R,5S)-5-hydroxy-4-[(2S)-7-methoxy-4-oxo-2-phenyl-2,3-dihydrochromen-8-yl]-2,2-dimethyloxolan-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C24H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GSLOHPSPTJDYHS-NKRSRWBGSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -4.24 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.883 |
| Compound Name | (+)-Tephrorin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 426.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.084834612903227 |
| Inchi | InChI=1S/C24H26O7/c1-13(25)29-22-20(23(27)31-24(22,2)3)19-17(28-4)11-10-15-16(26)12-18(30-21(15)19)14-8-6-5-7-9-14/h5-11,18,20,22-23,27H,12H2,1-4H3/t18-,20+,22-,23-/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@H]([C@H](OC1(C)C)O)C2=C(C=CC3=C2O[C@@H](CC3=O)C4=CC=CC=C4)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tephrosia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients