(2R,3S)-2-(3-hydroxy-5-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-6-[(E)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID: 71521886
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| Compound Synonyms | CHEMBL2337122 |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 963.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R,3S)-2-(3-hydroxy-5-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-6-[(E)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C35H34N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ABUYVRIWKJMSGL-RULIJYEHSA-N |
| Fcsp3 | 0.2 |
| Logs | -4.779 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.703 |
| Compound Name | (2R,3S)-2-(3-hydroxy-5-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-6-[(E)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.232 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 610.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.9424772666666685 |
| Inchi | InChI=1S/C35H34N2O8/c1-43-29-20-25(19-28(40)21-29)33-34(35(42)37-17-15-23-4-10-27(39)11-5-23)45-31-18-24(6-12-30(31)44-33)7-13-32(41)36-16-14-22-2-8-26(38)9-3-22/h2-13,18-21,33-34,38-40H,14-17H2,1H3,(H,36,41)(H,37,42)/b13-7+/t33-,34+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1)O)[C@@H]2[C@H](OC3=C(O2)C=CC(=C3)/C=C/C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O |
| Nring | 5.0 |
| 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