Isosparteine, alpha
PubChem CID: 15939859
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| Compound Synonyms | 90-39-1, .alpha.-Isospartein, .alpha.-Isosparteine, (1R,2R,9S,10S)-7,15-Diazatetracyclo[7.7.1.02,7.010,15]heptadecane, (1S,2S,9R,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane, Isosparteine, .alpha., L-.alpha.-Isospartein, SCHEMBL14331495, SLRCCWJSBJZJBV-XGUBFFRZSA-N, 7,14-Methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine, dodecahydro-, [7S-(7.alpha.,7a.alpha.,14.alpha.,14a.alpha.)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 6.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CC2CC2CCCCC21 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | CCC[C@@H]NC6)C[C@@H]C[C@@H]6CN[C@H]6CCCC6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Lupin alkaloids |
| Scaffold Graph Node Level | C1CCN2CC3CC(CN4CCCCC34)C2C1 |
| Classyfire Subclass | Sparteine, lupanine, and related alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 263.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2S,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26N2 |
| Scaffold Graph Node Bond Level | C1CCN2CC3CC(CN4CCCCC34)C2C1 |
| Inchi Key | SLRCCWJSBJZJBV-XGUBFFRZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | genisteine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C |
| Compound Name | Isosparteine, alpha |
| Exact Mass | 234.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.21 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.38 |
| Gi Absorption | False |
| 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/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13+,14-,15-/m0/s1 |
| Smiles | C1CCN2C[C@@H]3C[C@@H]([C@@H]2C1)CN4[C@H]3CCCC4 |
| 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 Cytisus Scoparius (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279