13-Isovaleroyloxylupanine
PubChem CID: 91749258
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| Compound Synonyms | 13-isovaleroyloxylupanine, VFLZLHQEIKPJCQ-ARUCBAPRSA-N |
|---|---|
| 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 | CCCC=O)OCCCN[C@H]C6)[C@H]C[C@H]C6)CNC6)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 | 535.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,2R,9R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-4-yl] 3-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H32N2O3 |
| Scaffold Graph Node Bond Level | O=C1CCCC2C3CC(CN12)C1CCCCN1C3 |
| Inchi Key | VFLZLHQEIKPJCQ-YFVGIKETSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 13-isovaleroyloxylupanine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)N(C)C, CN(C)C, COC(C)=O |
| Compound Name | 13-Isovaleroyloxylupanine |
| Exact Mass | 348.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.241 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 348.5 |
| 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/C20H32N2O3/c1-13(2)8-20(24)25-16-6-7-21-11-14-9-15(18(21)10-16)12-22-17(14)4-3-5-19(22)23/h13-18H,3-12H2,1-2H3/t14-,15+,16?,17?,18-/m1/s1 |
| Smiles | CC(C)CC(=O)OC1CCN2C[C@H]3C[C@H]([C@H]2C1)CN4C3CCCC4=O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Lupinus Albus (Plant) Rel Props:Reference:ISBN:9788172362461 - 2. Outgoing r'ship
FOUND_INto/from Lupinus Angustifolius (Plant) Rel Props:Reference:ISBN:9788172362461 - 3. Outgoing r'ship
FOUND_INto/from Lupinus Mutabilis (Plant) Rel Props:Reference:ISBN:9788172362461