Verruculotoxin
PubChem CID: 162146
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Verruculotoxin, 56092-63-8, (3S,9aS)-3-benzyl-2,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-1-one, DTXSID70204639, 1-oxo-3-benzyloctahydro-2H-pyrido(1,2-a)pyrazine, (3S-trans)-Hexahydro-3-(phenylmethyl)-2H-pyrido(1,2-a)pyrazin-1(6H)-one, (3S,9AS)-3-benzyloctahydro-1H-pyrido[1,2-a]pyrazin-1-one, (3S,9aS)-3-benzyl-2,3,4,6,7,8,9,9a-octahydropyrido(1,2-a)pyrazin-1-one, Compound NP-012253, CHEBI:9969, DTXCID50127130, AKOS030537582, NCGC00384659-01, Q27108540 |
|---|---|
| Topological Polar Surface Area | 32.299 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 299.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,9aS)-3-benzyl-2,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C15H20N2O |
| Prediction Swissadme | 1.0 |
| Inchi Key | CUANCTHYEDWUMU-KBPBESRZSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -1.274 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.364 |
| Compound Name | Verruculotoxin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 244.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.158 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 244.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9941118666666666 |
| Inchi | InChI=1S/C15H20N2O/c18-15-14-8-4-5-9-17(14)11-13(16-15)10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,16,18)/t13-,14-/m0/s1 |
| Smiles | C1CCN2C[C@@H](NC(=O)[C@@H]2C1)CC3=CC=CC=C3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Ovalifolium (Plant) Rel Props:Source_db:cmaup_ingredients