Croalbinecine
PubChem CID: 179524
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| Compound Synonyms | Croalbinecine, 41690-66-8, Helifolinecine, 6,7-Diepirosmarinecine, 2beta-Hydroxyturneforcidine, DTXSID50961910, 7-(Hydroxymethyl)hexahydro-1H-pyrrolizine-1,6-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 | Indolizidine alkaloids |
| Deep Smiles | OC[C@@H][C@@H]O)CN[C@H]5[C@H]O)CC5 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Pyrrolizidines |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 176.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,6R,7R,8R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1,6-diol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H15NO3 |
| Scaffold Graph Node Bond Level | C1CC2CCCN2C1 |
| Inchi Key | HRBZHPMMNALVKR-OOJXKGFFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | croalbinecine |
| Esol Class | Very soluble |
| Functional Groups | CN(C)C, CO |
| Compound Name | Croalbinecine |
| Exact Mass | 173.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 173.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 173.21 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H15NO3/c10-4-5-7(12)3-9-2-1-6(11)8(5)9/h5-8,10-12H,1-4H2/t5-,6-,7+,8-/m1/s1 |
| Smiles | C1CN2C[C@@H]([C@H]([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 | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Crotalaria Albida (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084