(e)-2-(4,5-dihydroxy-2-{3-[(4-hydroxyphenethyl)amino]-3-oxopropyl}phenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-acetamidobutyl)-acrylamide
PubChem CID: 71524308
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| Compound Synonyms | CHEMBL2337119, (e)-2-(4,5-dihydroxy-2-{3-[(4-hydroxyphenethyl)amino]-3-oxopropyl}phenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-acetamidobutyl)-acrylamide |
|---|---|
| Topological Polar Surface Area | 187.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 973.0 |
| 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-3,5-dimethoxyphenyl)prop-2-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C34H41N3O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJDHQNBCJWHUOS-JVWAILMASA-N |
| Fcsp3 | 0.3235294117647059 |
| Logs | -3.953 |
| Rotatable Bond Count | 16.0 |
| Logd | 2.136 |
| Compound Name | (e)-2-(4,5-dihydroxy-2-{3-[(4-hydroxyphenethyl)amino]-3-oxopropyl}phenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-acetamidobutyl)-acrylamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 635.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 635.284 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 635.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.761792017391307 |
| Inchi | InChI=1S/C34H41N3O9/c1-21(38)35-13-4-5-14-37-34(44)27(16-23-17-30(45-2)33(43)31(18-23)46-3)26-20-29(41)28(40)19-24(26)8-11-32(42)36-15-12-22-6-9-25(39)10-7-22/h6-7,9-10,16-20,39-41,43H,4-5,8,11-15H2,1-3H3,(H,35,38)(H,36,42)(H,37,44)/b27-16+ |
| Smiles | CC(=O)NCCCCNC(=O)/C(=C/C1=CC(=C(C(=C1)OC)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 |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all