6,7-Diepicastanospermine
PubChem CID: 24916955
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| Compound Synonyms | 6,7-Diepicastanospermine, 2jkp, 2pwg, 4iif, (1S,6S,7R,8R,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-1,6,7,8-tetrol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.4 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Indolizidine alkaloids |
| Deep Smiles | O[C@@H][C@@H]O)C[NH+][C@@H][C@H]6O))[C@@H]O)CC5 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Indolizidines |
| Scaffold Graph Node Level | C1CCN2CCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 201.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,6S,7R,8R,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium-1,6,7,8-tetrol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16NO4+ |
| Scaffold Graph Node Bond Level | C1CC[NH+]2CCCC2C1 |
| Inchi Key | JDVVGAQPNNXQDW-TVNFTVLESA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 6,7-diepicastanospermine, epicastanospermine, 6- |
| Esol Class | Highly soluble |
| Functional Groups | CO, C[NH+](C)C |
| Compound Name | 6,7-Diepicastanospermine |
| Exact Mass | 190.108 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 190.108 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 190.22 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/p+1/t4-,5-,6+,7+,8+/m0/s1 |
| Smiles | C1C[NH+]2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Castanospermum Australe (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279