Neopellitorine A
PubChem CID: 636555
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| Compound Synonyms | Neopellitorine A, (2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-7,9-diynamide, Undeca-2,4-diene-7,9-diynoic acid isobutyl-amide, Undeca-2E,4Z-dien-7,9-diynoic acid isobutylamide, (2E,4E)-N-isobutylundeca-2,4-diene-7,9-diynamide, 2,4-undecadiene-7,9-diynamide, N-(2-methylpropyl)-, (2E,4E)-, CHEBI:193284, 402943-09-3, LMFA08020192, 2,4-Undecadiene-7,9-diynoic acid isobutylamide |
|---|---|
| Topological Polar Surface Area | 29.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Description | Alkaloid from Artemisia dracunculus (tarragon). Neopellitorine A is found in herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 415.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-7,9-diynamide |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C15H19NO |
| Prediction Swissadme | 1.0 |
| Inchi Key | LFYBJVLJNNOYNG-HULFFUFUSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.117 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.052 |
| Synonyms | 2,4-Undecadiene-7,9-diynoic acid isobutylamide, Neopellitorine A |
| Compound Name | Neopellitorine A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 229.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 229.147 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 229.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.3132025999999994 |
| Inchi | InChI=1S/C15H19NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h9-12,14H,8,13H2,1-3H3,(H,16,17)/b10-9+,12-11+ |
| Smiles | CC#CC#CC/C=C/C=C/C(=O)NCC(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Dracunculus (Plant) Rel Props:Source_db:cmaup_ingredients