(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2R)-1-(4-hydroxy-3-methoxyphenyl)-3-[(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propoxy]propan-2-yl]prop-2-enamide
PubChem CID: 163047357
Connections displayed (default: 10).
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| Topological Polar Surface Area | 185.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2R)-1-(4-hydroxy-3-methoxyphenyl)-3-[(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propoxy]propan-2-yl]prop-2-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C40H44N2O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGWMKGFGKXXORT-HONZKESMSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.768 |
| Rotatable Bond Count | 18.0 |
| Logd | 3.429 |
| Compound Name | (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2R)-1-(4-hydroxy-3-methoxyphenyl)-3-[(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]propoxy]propan-2-yl]prop-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 728.295 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 728.295 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 728.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.317123339622644 |
| Inchi | InChI=1S/C40H44N2O11/c1-49-35-19-25(5-11-31(35)43)9-15-39(47)41-29(17-27-7-13-33(45)37(21-27)51-3)23-53-24-30(18-28-8-14-34(46)38(22-28)52-4)42-40(48)16-10-26-6-12-32(44)36(20-26)50-2/h5-16,19-22,29-30,43-46H,17-18,23-24H2,1-4H3,(H,41,47)(H,42,48)/b15-9+,16-10+/t29-,30+ |
| Smiles | COC1=C(C=CC(=C1)C[C@@H](NC(=O)/C=C/C2=CC(=C(C=C2)O)OC)COC[C@@H](NC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CC4=CC(=C(C=C4)O)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Annona Cherimola (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Pectinata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Baccharis Grandicapitulata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Beesia Calthifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Boschniakia Rossica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Botrychium Ternatum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Bursera Kerberi (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Clerodendrum Trichotomum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Clinacanthus Nutans (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Coffea Liberica (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Crotalaria Stolzii (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Curcuma Aeruginosa (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Delphinium Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Eucalyptus Albens (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Euonymus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Euploca Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Gutierrezia Dracunculoides (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Hedysarum Gmelini (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Helenium Integrifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Juniperus Scopulorum (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Lasianthaea Podocephala (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Lupinus Cosentinii (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Melampodium Leucanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Morella Pensylvanica (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Papaver Pseudocanescens (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Pellacalyx Axillaris (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Phlomis Crinita (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Piper Brachystachyum (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Psidium Acutangulum (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Renealmia Alpinia (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Rhododendron Mucronulatum (Plant) Rel Props:Source_db:cmaup_ingredients - 33. Outgoing r'ship
FOUND_INto/from Selinum Libanotis (Plant) Rel Props:Source_db:cmaup_ingredients - 34. Outgoing r'ship
FOUND_INto/from Senecio Congestus (Plant) Rel Props:Source_db:cmaup_ingredients - 35. Outgoing r'ship
FOUND_INto/from Sideritis Dasygnaphala (Plant) Rel Props:Source_db:cmaup_ingredients - 36. Outgoing r'ship
FOUND_INto/from Stellaria Media (Plant) Rel Props:Source_db:cmaup_ingredients - 37. Outgoing r'ship
FOUND_INto/from Tephroseris Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients - 38. Outgoing r'ship
FOUND_INto/from Zephyranthes Flava (Plant) Rel Props:Source_db:cmaup_ingredients