[(2S,3R)-5,7-dihydroxy-6-methoxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] acetate
PubChem CID: 163065538
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2S,3R)-5,7-dihydroxy-6-methoxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C18H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IFGSAERKBCGIJK-WMZOPIPTSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.151 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.308 |
| Compound Name | [(2S,3R)-5,7-dihydroxy-6-methoxy-4-oxo-2-phenyl-2,3-dihydrochromen-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 344.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7921778 |
| Inchi | InChI=1S/C18H16O7/c1-9(19)24-18-15(22)13-12(8-11(20)17(23-2)14(13)21)25-16(18)10-6-4-3-5-7-10/h3-8,16,18,20-21H,1-2H3/t16-,18-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H](OC2=C(C1=O)C(=C(C(=C2)O)OC)O)C3=CC=CC=C3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anodendron Affine (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cedrela Salvadorensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Cambogia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hertia Cheirifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Licaria Chrysophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ormosia Hosiei (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ornithoglossum Viride (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Petasites Laevigatus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Rubia Tetragona (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Schizanthus Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Sphaeranthus Confertifolius (Plant) Rel Props:Source_db:cmaup_ingredients