Isolupanine
PubChem CID: 15939852
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| Compound Synonyms | Isolupanine, (+)-11-Isolupanine, 11-epi-Lupanine, 4-Oxo-2-isosparteine, alpha-Isolupanine, HC999LFL05, 486-87-3, 11-Isolupanine, .alpha.-Isolupanin, .alpha.-Isolupanine, 7,11-Methano-4H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-4-one, dodecahydro-, (7S,7aR,14S,14aR)-, (+)-alpha-Isolupanin, 11-Isolupanine, (+)-, UNII-HC999LFL05, EINECS 207-644-3, ISOLUPANIN, (+)-.ALPHA.-ISOLUPANINE, DTXSID501318297, LUPANINE .ALPHA.-ISOLUPANINE, LUPANINE .ALPHA.-ISOLUPANINE [MI], Q27279861, 7,11-METHANO-4H,6H-DIPYRIDO(1,2-A:1',2'-E)(1,5)DIAZOCIN-4-ONE, DODECAHYDRO-, (7S-(7.ALPHA.,7A.ALPHA.,14.ALPHA.,14A.ALPHA.))-, 7,11-Methano-4H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-4-one, dodecahydro-, (7S-(7alpha,7aalpha,14alpha,14aalpha))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 23.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C3CC4CCCCC4C(C3)CC12 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | O=CCCC[C@H]N6C[C@@H]C[C@H]6CN[C@@H]6CCCC6 |
| Heavy Atom Count | 18.0 |
| 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 | 356.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2R,9S,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24N2O |
| Scaffold Graph Node Bond Level | O=C1CCCC2C3CC(CN12)C1CCCCN1C3 |
| Inchi Key | JYIJIIVLEOETIQ-IGQOVBAYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | isolupanine, α-isolupanine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)N(C)C, CN(C)C |
| Compound Name | Isolupanine |
| Exact Mass | 248.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.189 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 248.36 |
| Gi Absorption | True |
| 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/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13+,14+/m0/s1 |
| Smiles | C1CCN2C[C@@H]3C[C@H]([C@H]2C1)CN4[C@@H]3CCCC4=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