(E)-2-(4,5-Dihydroxy-2-{3-[(4-Hydroxyphenethyl)Amino]-3-Oxopropyl}Phenyl)-3-(4-Hydroxy-3-Methoxyphenyl)-N-(4-Acetamidobutyl)Acrylamide
PubChem CID: 71524309
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| Compound Synonyms | (e)-2-(4,5-dihydroxy-2-{3-[(4-hydroxyphenethyl)amino]-3-oxopropyl}phenyl)-3-(4-hydroxy-3-methoxyphenyl)-N-(4-acetamidobutyl)acrylamide, (E)-2-(4,5-Dihydroxy-2-(3-((4-Hydroxyphenethyl)Amino)-3-Oxopropyl)Phenyl)-3-(4-Hydroxy-3-Methoxyphenyl)-N-(4-Acetamidobutyl)Acrylamide, (E)-N-(4-acetamidobutyl)-2-(4,5-dihydroxy-2-(3-(2-(4-hydroxyphenyl)ethylamino)-3-oxopropyl)phenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide, (E)-N-(4-acetamidobutyl)-2-[4,5-dihydroxy-2-[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide, CHEMBL2337118 |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 938.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | (E)-N-(4-acetamidobutyl)-2-[4,5-dihydroxy-2-[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C33H39N3O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WZTWRBBZCZLFSH-WPWMEQJKSA-N |
| Fcsp3 | 0.303030303030303 |
| Logs | -4.235 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.308 |
| Compound Name | (E)-2-(4,5-Dihydroxy-2-{3-[(4-Hydroxyphenethyl)Amino]-3-Oxopropyl}Phenyl)-3-(4-Hydroxy-3-Methoxyphenyl)-N-(4-Acetamidobutyl)Acrylamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 605.274 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 605.274 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 605.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.6736928727272735 |
| Inchi | InChI=1S/C33H39N3O8/c1-21(37)34-14-3-4-15-36-33(43)27(17-23-7-11-28(39)31(18-23)44-2)26-20-30(41)29(40)19-24(26)8-12-32(42)35-16-13-22-5-9-25(38)10-6-22/h5-7,9-11,17-20,38-41H,3-4,8,12-16H2,1-2H3,(H,34,37)(H,35,42)(H,36,43)/b27-17+ |
| Smiles | CC(=O)NCCCCNC(=O)/C(=C/C1=CC(=C(C=C1)O)OC)/C2=CC(=C(C=C2CCC(=O)NCCC3=CC=C(C=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
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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
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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
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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
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FOUND_INto/from Lycopodium Chinense (Plant) Rel Props:Reference: - 19. Outgoing r'ship
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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: