9-Angeloylretronecine
PubChem CID: 638872
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| Compound Synonyms | 9-Angeloylretronecine, 9-Angelylretronecine, Retronecine, 7-angelate, 6922-62-9, 2-Butenoic acid, 2-methyl-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl) methyl ester, (1R-(1alpha,7(Z),8beta))-, DTXSID401314735 |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 373.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C13H19NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VYUQPLFRNDQDHW-BTRLNGJCSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -1.025 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.336 |
| Compound Name | 9-Angeloylretronecine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 237.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 237.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 237.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.3559033999999999 |
| Inchi | InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3-/t11-,12-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Coccifera (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rhizomnium Magnifolium (Plant) Rel Props:Source_db:cmaup_ingredients