Methoxyeglandine N-oxide
PubChem CID: 432337
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| Compound Synonyms | METHOXYEGLANDINE N-OXIDE, 10-Methoxyeglandine N-oxide, NSC306223, NSC-306223 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CC4CCC3C3CC(CC43)C21 |
| Np Classifier Class | Iboga type |
| Deep Smiles | CCCCCCCC6[N+]C6OCC5)cc8[nH]cc5cccc6))OC))))))))))))[O-])))C=O)OC |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Ibogan-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C3CC4CCC3N3CC(OC43)C21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 719.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 15-ethyl-5-methoxy-17-oxido-19-oxa-9-aza-17-azoniahexacyclo[15.2.1.02,10.03,8.011,16.013,18]icosa-2(10),3(8),4,6-tetraene-11-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H26N2O5 |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)C1CC2CCC1[NH+]1CC3OC21 |
| Inchi Key | FTRDJKNSAZYQLO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 10-methoxyeglandine n-oxide, 10-methoxyeglandine-n-oxide |
| Esol Class | Soluble |
| Functional Groups | CC1OCC[N+]1(C)[O-], COC(C)=O, cOC, c[nH]c |
| Compound Name | Methoxyeglandine N-oxide |
| Exact Mass | 398.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.184 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 398.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H26N2O5/c1-4-11-7-12-9-22(21(25)28-3)18-17(14-8-13(27-2)5-6-15(14)23-18)16-10-24(26,19(11)22)20(12)29-16/h5-6,8,11-12,16,19-20,23H,4,7,9-10H2,1-3H3 |
| Smiles | CCC1CC2CC3(C1[N+]4(C2OC(C4)C5=C3NC6=C5C=C(C=C6)OC)[O-])C(=O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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