Assamicadine
PubChem CID: 182761
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| Compound Synonyms | Assamicadine, 126260-96-6, (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3,4-trimethyl-5-oxooxolane-3-carboxylate, (-)-Assamicadine, DTXSID60925482, AKOS040736080, (1-Hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl 2,3,4-trimethyl-5-oxooxolane-3-carboxylate, (1-Hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl 2,3,4-trimethyl-5-oxotetrahydrofuran-3-carboxylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C(C)CCC2CCC3CCCC32)C1 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | OCCCNC5C=CC5))COC=O)CC)CC)OC=O)C5C |
| Heavy Atom Count | 22.0 |
| Scaffold Graph Node Level | OC1CC(C(O)OCC2CCN3CCCC23)CO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3,4-trimethyl-5-oxooxolane-3-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H23NO5 |
| Scaffold Graph Node Bond Level | O=C1CC(C(=O)OCC2=CCN3CCCC23)CO1 |
| Inchi Key | ZUGXHQOKJKNPFK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | assamicadine |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO, COC(C)=O |
| Compound Name | Assamicadine |
| Exact Mass | 309.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 309.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 309.36 |
| Gi Absorption | True |
| 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/C16H23NO5/c1-9-14(19)22-10(2)16(9,3)15(20)21-8-11-4-6-17-7-5-12(18)13(11)17/h4,9-10,12-13,18H,5-8H2,1-3H3 |
| Smiles | CC1C(=O)OC(C1(C)C(=O)OCC2=CCN3C2C(CC3)O)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Crotalaria Assamica (Plant) Rel Props:Reference:ISBN:9788185042145