Populoside A
PubChem CID: 16086606
Connections displayed (default: 10).
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| Compound Synonyms | POPULOSIDE A, (5-hydroxy-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, CHEMBL465420, 913254-38-3 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 620.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C22H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KFXQFMPBHLWREX-KJXTXGEBSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -2.022 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.241 |
| Compound Name | Populoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 448.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8296288 |
| Inchi | InChI=1S/C22H24O10/c23-10-17-19(27)20(28)21(29)22(32-17)31-16-7-6-15(25)9-13(16)11-30-18(26)8-3-12-1-4-14(24)5-2-12/h1-9,17,19-25,27-29H,10-11H2/b8-3+/t17-,19-,20+,21-,22-/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)OCC2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ostryopsis Davidiana (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Populus Adenopoda (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Populus Alba (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Populus Angustifolia (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Populus Balsamifera (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Populus Beijingensis (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Populus Candicans (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Populus Cathayana (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Populus Ciliata (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Populus Davidiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Populus Deltoides (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Populus Grandidentata (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Populus Heterophylla (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Populus Hopeiensis (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Populus Koreana (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Populus Lasiocarpa (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Populus Nigra (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Populus Tomentosa (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Populus Tremula (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Populus Tremuloides (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Populus Ussuriensis (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Populus Xiaohei (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Populus Yunnanensis (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Prunus Davidiana (Plant) Rel Props:Reference: