[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 10795355
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL505056 |
|---|---|
| Topological Polar Surface Area | 301.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C37H38O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZVSLMENFANKRLA-YOSJVENPSA-N |
| Fcsp3 | 0.3513513513513513 |
| Logs | -4.033 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.629 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 786.201 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 786.201 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 786.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.38630468571429 |
| Inchi | InChI=1S/C37H38O19/c1-50-21-10-15(2-8-19(21)41)3-9-25(43)51-14-24-28(45)30(47)32(49)36(54-24)56-35-31(48)27(44)23(13-38)53-37(35)55-34-29(46)26-20(42)11-18(40)12-22(26)52-33(34)16-4-6-17(39)7-5-16/h2-12,23-24,27-28,30-32,35-42,44-45,47-49H,13-14H2,1H3/b9-3+/t23-,24-,27+,28-,30+,31+,32-,35-,36+,37+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@H]([C@H](O[C@H]3OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)CO)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boerhaavia Diffusa (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Boerhavia Diffusa (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Borerhavia Diffusa (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Canscora Diffusa (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Cascabela Thevetia (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Ericameria Diffusa (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Hedyotis Acutangula (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Hedyotis Articularis (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Hedyotis Auricularia (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Hedyotis Biflora (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Hedyotis Brachypoda (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Hedyotis Corymbosa (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Hedyotis Diffusa (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Hedyotis Diffusae (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Hedyotis Herbacea (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Hedyotis Hispida (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Hedyotis Lawsoniae (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Hedyotis Nudicaulis (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Hedyotis Pinifolia (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Hedyotis Pruinosa (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Hedyotis Puberula (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Hedyotis Scandens (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Hedyotis Umbellata (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Hedyotis Verticillata (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Incarvillea Diffusa (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Justicia Diffusa (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Oldenlandia Affinis (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Oldenlandia Auricularia (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Oldenlandia Biflora (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Oldenlandia Corymbosa (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Oldenlandia Diffusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Oldenlandia Herbacea (Plant) Rel Props:Reference: - 33. Outgoing r'ship
FOUND_INto/from Oldenlandia Umbellata (Plant) Rel Props:Reference: - 34. Outgoing r'ship
FOUND_INto/from Oldenlandia Verticillata (Plant) Rel Props:Reference: - 35. Outgoing r'ship
FOUND_INto/from Thevetia Neriifolia (Plant) Rel Props:Reference: - 36. Outgoing r'ship
FOUND_INto/from Thevetia Peruviana (Plant) Rel Props:Reference: - 37. Outgoing r'ship
FOUND_INto/from Turnera Diffusa (Plant) Rel Props:Reference: - 38. Outgoing r'ship
FOUND_INto/from Viola Diffusa (Plant) Rel Props:Reference: