Neoherculin
PubChem CID: 131751109
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| Compound Synonyms | Neoherculin, Echinacein, a-Sanshool, CHEBI:173761, N-Isobutyl-2,6,8,10-dodecatetraenamide, (2E,6Z,8E,10Z)-N-(2-methylpropyl)dodeca-2,6,8,10-tetraenamide |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | N-acyl amines |
| Deep Smiles | C/C=CC=CC=C/CC/C=C/C=O)NCCC)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Carboximidic acids and derivatives |
| Description | Constituent of Zanthoxylum subspecies Neoherculin is found in herbs and spices. |
| Classyfire Subclass | Carboximidic acids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 322.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,6Z,8E,10Z)-N-(2-methylpropyl)dodeca-2,6,8,10-tetraenamide |
| Class | Carboximidic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 4.2 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboximidic acids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H25NO |
| Inchi Key | SBXYHCVXUCYYJT-JRNWQWJGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Synonyms | (E,E,Z,E)-N-(2-Methylpropyl)-2,6,8,10-dodecatetraenamide, a-Sanshool, Alpha-sanshool, Echinacein, N-Isobutyl-2,6,8,10-dodecatetraenamide, Neoherculin, (e,e,Z,e)-N-(2-Methylpropyl)-2,6,8,10-dodecatetraenamide, alpha-Sanshool, (2E,6Z,8E,10Z)-N-(2-Methylpropyl)dodeca-2,6,8,10-tetraenimidate, echinacein, neoherculin |
| Substituent Name | Organic 1,3-dipolar compound, Propargyl-type 1,3-dipolar organic compound, Carboximidic acid, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Aliphatic acyclic compound |
| Esol Class | Highly soluble |
| Functional Groups | C/C=C/C(=O)NC, C/C=CC=CC=C/C |
| Compound Name | Neoherculin |
| Kingdom | Organic compounds |
| Exact Mass | 247.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 247.194 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 247.38 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 4.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,17,18)/b5-4-,7-6+,9-8-,13-12+ |
| Smiles | C/C=C\C=C\C=C/CC/C=C/C(=O)NCC(C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 4.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carboximidic acids |
| Np Classifier Superclass | Fatty amides |
- 1. Outgoing r'ship
FOUND_INto/from Echinacea Angustifolia (Plant) Rel Props:Reference:ISBN:9780896038776