(E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
PubChem CID: 71524305
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2331613 |
|---|---|
| Topological Polar Surface Area | 117.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 695.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C27H27NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SUSRJKSSWXDFKP-WSHYROQVSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -4.848 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.13 |
| Compound Name | (E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 477.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 477.179 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 477.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.77325202857143 |
| Inchi | InChI=1S/C27H27NO7/c1-33-23-15-19(6-9-21(23)31)27-25(16-29)34-24-14-18(4-10-22(24)35-27)5-11-26(32)28-13-12-17-2-7-20(30)8-3-17/h2-11,14-15,25,27,29-31H,12-13,16H2,1H3,(H,28,32)/b11-5+/t25-,27-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=CC(=C3)/C=C/C(=O)NCCC4=CC=C(C=C4)O)CO)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Chinense (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Allium Chinense (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Berberis Lycium (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Cirsium Chinense (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Clerodendrum Chinense (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Clinopodium Chinense (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Cynanchum Chinense (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Eriosema Chinense (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Eupatorium Chinense (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Hypericum Chinense (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Loropetalum Chinense (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Lycium Cestroides (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Lycium Europaeum (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Lycium Ruthenicum (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Lycopodium Chinense (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Polygonum Chinense (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Ribes Fasciculatum (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Thesium Chinense (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Verbascum Chinense (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Vernonia Chinense (Plant) Rel Props:Reference: