Chelerythrine Chloride
PubChem CID: 72311
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| Compound Synonyms | Chelerythrine chloride, 3895-92-9, 1,2-Dimethoxy-12-methyl-[1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridin-12-ium chloride, Chelerythrine hydrochloride, Chelerythrine, chloride, 7IC98TZ0PZ, C21H18ClNO4, 1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridiniumchloride, BROUSSONPAPYRINE CHLORIDE, Chelerythrine (chloride), MFCD00060717, NSC-36405, NSC-646662, CHELERYTHRINIUM CHLORIDE, CHEMBL258893, DTXSID70893481, 1,2-Dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridinium chloride, (1,3)Benzodioxolo(5,6-c)phenanthridinium, 1,2-dimethoxy-12-methyl-, chloride, 1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium, chloride, 1,2-Dimethoxy-12-methyl(1,3)benzodioxolo(5,6-c)phenanthridinium chloride, 1,2-Dimethoxy-12-methyl-[1,3]dioxolo[4',5':4,5]-benzo[1,2-c]phenanthridin-12-ium chloride, 3895-92-9 (chloride), 34316-15-9 (cation)., Chelerythrine HCl, [1,3]Benzodioxolo[5,6-c]phenanthridinium, 1,2-dimethoxy-12-methyl-, chloride, 1,2-DIMETHOXY-12-METHYL-(1,3)DIOXOLO(4',5':4,5)BENZO(1,2-C)PHENANTHRIDIN-12-IUM CHLORIDE, NSC646662, 1,2-Dimethoxy-N-methyl(1,3)benzodioxolo(5,6-c)phenanthridinium chloride, EINECS 223-444-9, NSC 36405, UNII-7IC98TZ0PZ, Chelerythrine, hydroxide, hydrochloride, SR-01000075750, Toddalin chloride, [1,3]Benzodioxolo[5,6-c]phenanthridinium, 1,2-dimethoxy-12-methyl-, chloride (1:1), Chelerythrine, chloride (6CI,7CI,8CI), [1,3]Benzodioxolo[5,6-c]phenanthridinium, 1,2-dimethoxy-12-methyl-, chloride (9CI), Broussonpapyrine chloride, Chelerythrinium chloride, NSC 646662, Chelerythrine cloride, Chelerythrine chloride?, Chelerythrine, hydrochloride, SCHEMBL195109, CHEBI:201466, WEEFNMFMNMASJY-UHFFFAOYSA-M, BCPP000287, DTXCID801323497, HMS3229C07, HMS3260B04, HMS3672K05, NSC36405, Chelerythrine (chloride) (Standard), Tox21_500241, HB0190, HY-12048R, AKOS016010038, BCP9000516, CCG-206741, CS-0205, LP00241, (1,3)Benzodioxolo(5,6-c)phenanthridinium, 1,2-dimethoxy-12-methyl-, chloride (9CI), NCGC00093703-01, NCGC00260926-01, AC-34993, AS-17480, HY-12048, BCP0726000282, DB-049354, Chelerythrine Chloride - CAS 3895-92-9, EU-0100241, NS00046252, C 2932, SR-01000075750-1, Q27268347, [1,6-c]phenanthridinium, 1,2-dimethoxy-12-methyl-, chloride, 1,2-Dimethoxy-12-methyl-[1,3]dioxolo[4\',5\':4,5]benzo[1,2-c]phenanthridin-12-ium chloride |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COccOC))cccc6c[n+]C)cc6cccc6ccOCOc5c9.[Cl-] |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Benzophenanthridine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21 |
| Classyfire Subclass | Quaternary benzophenanthridine alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium, chloride |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H18ClNO4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)c[nH+]c1c3cc4c(cc3ccc21)OCO4 |
| Inchi Key | WEEFNMFMNMASJY-UHFFFAOYSA-M |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | chelerythrine chloride |
| Esol Class | Moderately soluble |
| Functional Groups | [Cl-], c1cOCO1, cOC, c[n+](c)C |
| Compound Name | Chelerythrine Chloride |
| Exact Mass | 383.092 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 383.092 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 383.8 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H18NO4.ClH/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22, /h4-10H,11H2,1-3H3, 1H/q+1, /p-1 |
| Smiles | C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5.[Cl-] |
| 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 Zanthoxylum Nitidum (Plant) Rel Props:Reference:ISBN:9788172363093