(-)-Aegeline
PubChem CID: 11403749
Connections displayed (default: 10).
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| Compound Synonyms | (-)-aegeline, CHEMBL490882 |
|---|---|
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 355.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C18H19NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QRFDENJATPJOKG-SNQZOLJRSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.685 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.071 |
| Compound Name | (-)-Aegeline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 297.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 297.136 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 297.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4552311636363635 |
| Inchi | InChI=1S/C18H19NO3/c1-22-16-10-8-15(9-11-16)17(20)13-19-18(21)12-7-14-5-3-2-4-6-14/h2-12,17,20H,13H2,1H3,(H,19,21)/b12-7+/t17-/m1/s1 |
| Smiles | COC1=CC=C(C=C1)[C@@H](CNC(=O)/C=C/C2=CC=CC=C2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aegle Marmelos (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all