(E)-2-(4,5-Dihydroxy-2-(3-((4-Hydroxyphenethyl)Amino)-3-Oxopropyl)Phenyl)-3-(4-Hydroxy-3,5-Dimethoxyphenyl)-N-(4-Hydroxyphenethyl)Acrylamide
PubChem CID: 71524307
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| Compound Synonyms | (e)-2-(4,5-dihydroxy-2-{3-[(4-hydroxyphenethyl)amino]-3-oxopropyl}phenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-hydroxyphenethyl)acrylamide, (E)-2-(4,5-Dihydroxy-2-(3-((4-Hydroxyphenethyl)Amino)-3-Oxopropyl)Phenyl)-3-(4-Hydroxy-3,5-Dimethoxyphenyl)-N-(4-Hydroxyphenethyl)Acrylamide, (E)-2-(4,5-dihydroxy-2-(3-(2-(4-hydroxyphenyl)ethylamino)-3-oxopropyl)phenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(2-(4-hydroxyphenyl)ethyl)prop-2-enamide, (E)-2-[4,5-dihydroxy-2-[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]phenyl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide, CHEMBL2337120 |
|---|---|
| Topological Polar Surface Area | 178.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 981.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | (E)-2-[4,5-dihydroxy-2-[3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]phenyl]-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C36H38N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VASQGZWVOIBRRE-STBIYBPSSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.328 |
| Rotatable Bond Count | 14.0 |
| Logd | -0.95 |
| Compound Name | (E)-2-(4,5-Dihydroxy-2-(3-((4-Hydroxyphenethyl)Amino)-3-Oxopropyl)Phenyl)-3-(4-Hydroxy-3,5-Dimethoxyphenyl)-N-(4-Hydroxyphenethyl)Acrylamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 642.258 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 642.258 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 642.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.787743340425534 |
| Inchi | InChI=1S/C36H38N2O9/c1-46-32-18-24(19-33(47-2)35(32)44)17-29(36(45)38-16-14-23-5-10-27(40)11-6-23)28-21-31(42)30(41)20-25(28)7-12-34(43)37-15-13-22-3-8-26(39)9-4-22/h3-6,8-11,17-21,39-42,44H,7,12-16H2,1-2H3,(H,37,43)(H,38,45)/b29-17+ |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C(\C2=CC(=C(C=C2CCC(=O)NCCC3=CC=C(C=C3)O)O)O)/C(=O)NCCC4=CC=C(C=C4)O |
| Nring | 7.0 |
| 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