Populoside C
PubChem CID: 16086607
Connections displayed (default: 10).
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| Compound Synonyms | POPULOSIDE C, (2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, CHEMBL465621, 913254-00-9 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 643.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C23H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UOBTUSOWCOKTCM-BKHXUGAZSA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -2.612 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.607 |
| Compound Name | Populoside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 462.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.04378710909091 |
| Inchi | InChI=1S/C23H26O10/c1-30-17-10-13(6-8-15(17)25)7-9-19(26)31-12-14-4-2-3-5-16(14)32-23-22(29)21(28)20(27)18(11-24)33-23/h2-10,18,20-25,27-29H,11-12H2,1H3/b9-7+/t18-,20-,21+,22-,23-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OCC2=CC=CC=C2O[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: