13-(2-Methylcrotonoyl)oxylupinine
PubChem CID: 5280655
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| Compound Synonyms | (+)-13alpha-Tigloyloxylupanine, 13-(2-Methylcrotonoyl)oxylupanine, 13-(2-Methylcrotonoyl)oxylupinine, C04170 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C3CC4CCCCC4C(C3)CC12 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | C/C=C/C=O)O[C@H]CCN[C@@H]C6)[C@@H]C[C@@H]C6)[C@@H]NC6)C=O)CCC6))))))))))))))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Lupin alkaloids |
| Scaffold Graph Node Level | OC1CCCC2C3CC(CN12)C1CCCCN1C3 |
| Classyfire Subclass | Sparteine, lupanine, and related alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,2S,4S,9S,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] (E)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H30N2O3 |
| Scaffold Graph Node Bond Level | O=C1CCCC2C3CC(CN12)C1CCCCN1C3 |
| Inchi Key | UPVPJQNTGLTBPC-ILQGDWHLSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | (+)-13alpha-tigloyloxylupanine, (+)-13α-tigloyloxylupanine |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC(=O)N(C)C, CN(C)C |
| Compound Name | 13-(2-Methylcrotonoyl)oxylupinine |
| Exact Mass | 346.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.226 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 346.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H30N2O3/c1-3-13(2)20(24)25-16-7-8-21-11-14-9-15(18(21)10-16)12-22-17(14)5-4-6-19(22)23/h3,14-18H,4-12H2,1-2H3/b13-3+/t14-,15+,16-,17+,18-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1CCN2C[C@@H]3C[C@@H]([C@@H]2C1)CN4[C@@H]3CCCC4=O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cytisus Scoparius (Plant) Rel Props:Reference:ISBN:9788185042145