Aglamide B
PubChem CID: 16099516
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| Compound Synonyms | AGLAMIDE B, (E)-3-methylsulfinyl-N-(1-((E)-3-phenylprop-2-enoyl)pyrrolidin-2-yl)prop-2-enamide, (E)-3-methylsulfinyl-N-[1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]prop-2-enamide, CHEMBL523322, 922149-08-4 |
|---|---|
| Topological Polar Surface Area | 85.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-methylsulfinyl-N-[1-[(E)-3-phenylprop-2-enoyl]pyrrolidin-2-yl]prop-2-enamide |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C17H20N2O3S |
| Prediction Swissadme | 1.0 |
| Inchi Key | YIMIJWXCYXPRAS-SNMPHBPQSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -3.713 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.126 |
| Compound Name | Aglamide B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.119 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.119 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.624178478260869 |
| Inchi | InChI=1S/C17H20N2O3S/c1-23(22)13-11-16(20)18-15-8-5-12-19(15)17(21)10-9-14-6-3-2-4-7-14/h2-4,6-7,9-11,13,15H,5,8,12H2,1H3,(H,18,20)/b10-9+,13-11+ |
| Smiles | CS(=O)/C=C/C(=O)NC1CCCN1C(=O)/C=C/C2=CC=CC=C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Edulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all