(1R,4R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
PubChem CID: 3038509
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| Compound Synonyms | (1R,4R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol, 6870-33-3, DTXSID50218830, BIS((1R,4R,7AR)-1-HYDROXY-7-(HYDROXYMETHYL)-2,3,5,7A-TETRAHYDRO-1H-PYRROLIZIN-4-IUM-4-OLATE) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 117.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | OCC=CC[N@+][C@H]5[C@H]O)CC5))))[O-].OCC=CC[N@+][C@H]5[C@H]O)CC5))))[O-] |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 228.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H26N2O6 |
| Inchi Key | HQCZBENCWMGBQS-DJBHWWRKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | isatinecine |
| Esol Class | Highly soluble |
| Functional Groups | CC=C(C)C, CO, C[N@@+](C)(C)[O-] |
| Compound Name | (1R,4R,8R)-7-(hydroxymethyl)-4-oxido-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol |
| Exact Mass | 342.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.179 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 342.39 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/2C8H13NO3/c2*10-5-6-1-3-9(12)4-2-7(11)8(6)9/h2*1,7-8,10-11H,2-5H2/t2*7-,8-,9+/m11/s1 |
| Smiles | C1C[N@+]2(CC=C([C@@H]2[C@@H]1O)CO)[O-].C1C[N@+]2(CC=C([C@@H]2[C@@H]1O)CO)[O-] |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Crotalaria Retusa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279