Crotanecine
PubChem CID: 394146
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| Compound Synonyms | Crotanecine, 5096-50-4, (1s,2r,8r)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1h-pyrrolizine-1,2-diol, NSC697380, NSC-697380, C10284, 7-(Hydroxymethyl)-2,3,5,7a-tetrahydro-1H-pyrrolizine-1,2-diol, CHEBI:3925, DTXSID00965226, AKOS040734818, FS-6691, Q27106247, (1S,2R,7aR)-7-(hydroxymethyl)-2,3,5,7a-tetrahydro-1H-pyrrolizine-1,2-diol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC2C1 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | OCC=CCN[C@H]5[C@H]O)[C@@H]C5)O |
| Heavy Atom Count | 12.0 |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 216.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,2R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizine-1,2-diol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H13NO3 |
| Scaffold Graph Node Bond Level | C1=CC2CCCN2C1 |
| Inchi Key | VMWCRDCGNVMCGJ-BWZBUEFSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | crotanecine |
| Esol Class | Highly soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO |
| Compound Name | Crotanecine |
| Exact Mass | 171.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 171.09 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 171.19 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H13NO3/c10-4-5-1-2-9-3-6(11)8(12)7(5)9/h1,6-8,10-12H,2-4H2/t6-,7-,8-/m1/s1 |
| Smiles | C1C=C([C@H]2N1C[C@H]([C@H]2O)O)CO |
| 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 Incana (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Micans (Plant) Rel Props:Reference:ISBN:9788185042053