Matridin-15-one, 13,14-didehydro-, 1-oxide
PubChem CID: 24721085
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| Compound Synonyms | Oxysophocarpine, 26904-64-3, Sophocarpine N-oxide, (+)-oxysophocarpine, 58BVU7200M, Matridin-15-one, 13,14-didehydro-, 1-oxide, (1R,2R,9S,13R,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one, J595.794J, MATRIDINE-13-ENE-15-ONE 1-OXIDE, 13,14-DIDEHYDROMATRIDIN-15-ONE 1-OXIDE, 1H,5H,10H-DIPYRIDO(2,1-F:3',2',1'-IJ)(1,6)NAPHTHYRIDIN-10-ONE, 2,3,6,7,7A,8,13,13A,13B,13C-DECAHYDRO-, 4-OXIDE, (4R,7AS,13AR,13BR,13CS)-, UNII-58BVU7200M, (1R,2R,9S,13R,17S)-13-oxido-7-aza-13-azoniatetracyclo(7.7.1.02,7.013,17)heptadec-4-en-6-one, MFCD08689951, Oxysophocarpine (Standard), HY-N0746R, (+)-SOPHOCARPINE N-OXIDE, HY-N0746, FO74429, DA-66425, MS-23701, 1ST169198, CS-0009778, Q27261585 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C1CC1CCCC3CCCC2C31 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | O=CC=CC[C@H]N6C[C@@H]CCC[N@@+][C@@H]6[C@@H]%10CCC6)))))[O-] |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Lupin alkaloids |
| Scaffold Graph Node Level | OC1CCCC2C3CCCN4CCCC(CN12)C34 |
| Classyfire Subclass | Matrine alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 436.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2R,9S,13R,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-6-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22N2O2 |
| Scaffold Graph Node Bond Level | O=C1C=CCC2C3CCC[NH+]4CCCC(CN12)C34 |
| Inchi Key | QMGGMESMCJCABO-JARXUMMXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | oxysophocarpine |
| Esol Class | Soluble |
| Functional Groups | CN1CCC=CC1=O, C[N@+](C)(C)[O-] |
| Compound Name | Matridin-15-one, 13,14-didehydro-, 1-oxide |
| Exact Mass | 262.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.168 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 262.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-,17+/m0/s1 |
| Smiles | C1C[C@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@H]2[N@@+](C1)(CCC4)[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 Sophora Flavescens (Plant) Rel Props:Reference:ISBN:9788172363093