13-Angeloyloxylupanine
PubChem CID: 6427211
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| Compound Synonyms | 13-Angeloyloxylupanine, 13-Angeloyloxy-lupanine, ZCUSRGNNIWPAKJ-QTEIMWBUSA-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 | C/C=CC=O)OCNCCCC[C@H]6CCC%10[C@H]CCCC=O)N6C%10)))))))))))))))))))/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 | 2.0 |
| Iupac Name | [(2S,10R)-14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-yl] (Z)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H30N2O3 |
| Scaffold Graph Node Bond Level | O=C1CCCC2C3CC(CN12)C1CCCCN1C3 |
| Inchi Key | ZCUSRGNNIWPAKJ-QTEIMWBUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 13-angeloyloxylupanine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C(=O)OC(C)N(C)C, CC(=O)N(C)C |
| Compound Name | 13-Angeloyloxylupanine |
| Exact Mass | 346.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.226 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 346.5 |
| Gi Absorption | True |
| 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)25-19-15-11-14(16-7-4-5-10-21(16)19)12-22-17(15)8-6-9-18(22)23/h3,14-17,19H,4-12H2,1-2H3/b13-3-/t14?,15?,16-,17+,19?/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)OC1C2CC(CN3[C@@H]2CCCC3=O)[C@H]4N1CCCC4 |
| 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 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