Nigragillin
PubChem CID: 15939563
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Nigragillin, Nigragilline, 24779-38-2, (2E,4E)-1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]hexa-2,4-dien-1-one, MLS004256132, CHEBI:133753, DTXSID701141830, SMR003081017, N-Methyl-trans-2,5-dimethyl-N'-sorbylpiperazine, 1-[(2E,4E)-Hexa-2,4-dienoyl]-2,4,5-trimethylpiperazine, rel-(+)-(2E,4E)-1-[(2R,5S)-2,4,5-Trimethyl-1-piperazinyl]-2,4-hexadien-1-one, InChI=1/C13H22N2O/c1-5-6-7-8-13(16)15-10-11(2)14(4)9-12(15)3/h5-8,11-12H,9-10H2,1-4H3/b6-5+,8-7+/t11-,12+/m0/s |
|---|---|
| Topological Polar Surface Area | 23.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 296.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2E,4E)-1-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]hexa-2,4-dien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C13H22N2O |
| Prediction Swissadme | 1.0 |
| Inchi Key | DVCNHRTYSUTLOS-OJRXFFSMSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -0.958 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.181 |
| Compound Name | Nigragillin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 222.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.173 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 222.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.1985584 |
| Inchi | InChI=1S/C13H22N2O/c1-5-6-7-8-13(16)15-10-11(2)14(4)9-12(15)3/h5-8,11-12H,9-10H2,1-4H3/b6-5+,8-7+/t11-,12+/m0/s1 |
| Smiles | C/C=C/C=C/C(=O)N1C[C@@H](N(C[C@H]1C)C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zephyranthes Candida (Plant) Rel Props:Source_db:cmaup_ingredients