methyl (12aS,12bS)-2,3-dimethoxy-7-oxido-6,8,10,11,12,12b-hexahydro-5H-isoindolo[1,2-a]isoquinolin-7-ium-12a-carboxylate
PubChem CID: 12114535
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CC3CCCCC3C12 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COC=O)[C@@]CCCC=C6C[N+][C@H]9cccOC))ccc6CC%10))))OC)))))))[O-] |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Tetrahydroisoquinolines |
| Scaffold Graph Node Level | C1CCC2C(C1)CCN1CC3CCCCC3C21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (12aS,12bS)-2,3-dimethoxy-7-oxido-6,8,10,11,12,12b-hexahydro-5H-isoindolo[1,2-a]isoquinolin-7-ium-12a-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H25NO5 |
| Scaffold Graph Node Bond Level | C1=C2C[NH+]3CCc4ccccc4C3C2CCC1 |
| Inchi Key | LXHLCKTUQQZKAL-WZENJKSDSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | jamtine-n-oxide |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC(C)=O, C[N+](C)(C)[O-], cOC |
| Compound Name | methyl (12aS,12bS)-2,3-dimethoxy-7-oxido-6,8,10,11,12,12b-hexahydro-5H-isoindolo[1,2-a]isoquinolin-7-ium-12a-carboxylate |
| Exact Mass | 359.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 359.173 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 359.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H25NO5/c1-24-16-10-13-7-9-21(23)12-14-6-4-5-8-20(14,19(22)26-3)18(21)15(13)11-17(16)25-2/h6,10-11,18H,4-5,7-9,12H2,1-3H3/t18-,20-,21?/m0/s1 |
| Smiles | COC1=C(C=C2[C@H]3[C@@]4(CCCC=C4C[N+]3(CCC2=C1)[O-])C(=O)OC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Hirsutus (Plant) Rel Props:Reference:ISBN:9788172363130