Aphylline
PubChem CID: 97492
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| Compound Synonyms | MLS002919946, NSC127496, Spartein-10-one, Aphylline, 11-Epiaphylline, Spartein-10-one #, Oxyspartein, 7,14-Methano-2H,6H-dipyrido[1,2-a:1',2'-E][1,5]diazocin-6-one, dodecahydro-, [7R-(7.alpha.,7a.alpha.,14.alpha.,14a.beta.)]-, SPARTEINE, 17-OXO, SCHEMBL11465158, DTXSID50871686, YQMWQSMYVPLYDI-UHFFFAOYSA-N, 7,14-Methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocin-6-one, dodecahydro-, [7R-(7.alpha.,7a.alpha.,14.alpha.,14a.alpha.)]-, 7,14-Methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocin-6-one, dodecahydro-, [7R-(7.alpha.,7a.beta.,14.alpha.,14a.alpha.)]-, SMR001797545, NS00042447, 7,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocin-6-one, dodecahydro-, [7R-(7.alpha.,7a.alpha.,14.alpha.,14a.beta.)]- |
|---|---|
| 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 | CC1C2CCCCC2C2CC3CCCCC3C1C2 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | O=CCCCCN6CCCC6))))))CNC6CCCC6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Lupin alkaloids |
| Scaffold Graph Node Level | OC1C2CC(CN3CCCCC23)C2CCCCN12 |
| 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 | 0.0 |
| Iupac Name | 7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-8-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24N2O |
| Scaffold Graph Node Bond Level | O=C1C2CC(CN3CCCCC23)C2CCCCN12 |
| Inchi Key | YQMWQSMYVPLYDI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | oxosparteine, oxysparteine |
| Esol Class | Soluble |
| Functional Groups | CC(=O)N(C)C, CN(C)C |
| Compound Name | Aphylline |
| 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/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2 |
| Smiles | C1CCN2CC3CC(C2C1)C(=O)N4C3CCCC4 |
| 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:ISBN:9788172360481