[7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate
PubChem CID: 5321137
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| Compound Synonyms | Neosarracine, Neosarranicine, Sarranicine, 136173-25-6, 136173-26-7 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | YMUQRQKYYOWGPN-QGVJZHQLSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 24.0 |
| Compound Name | [7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 337.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 337.189 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 337.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [7-[(E)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (E)-2-(hydroxymethyl)but-2-enoate |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Prediction Hob | 1.0 |
| Esol | -2.5631792000000004 |
| Inchi | InChI=1S/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4+,13-5+ |
| Smiles | C/C=C(\C)/C(=O)OC1CCN2C1C(CC2)COC(=O)/C(=C/C)/CO |
| Xlogp | 1.8 |
| Defined Bond Stereocenter Count | 2.0 |
| Molecular Formula | C18H27NO5 |
- 1. Outgoing r'ship
FOUND_INto/from Senecio Nemorensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Senecio Oryzetorum (Plant) Rel Props:Source_db:cmaup_ingredients