Chelerythrine hydroxide
PubChem CID: 5351594
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| Compound Synonyms | Chelerythrine hydroxide, Helleritrine hydroxide, Toddalin hydroxide, 478-03-5, Chelerythrinium hydroxide, Toddaline hydroxide, UNII-65ML87R6OI, 65ML87R6OI, NSC 76023, NSC76023, NSC-76023, (1,3)Benzodioxolo(5,6-c)phenanthridinium, 1,2-dimethoxy-12-methyl-, hydroxide, 1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium, hydroxide, Chelerythrine aurichloride, SCHEMBL288916, CHEMBL1971693, DTXSID60963940, Q27263891, [1,6-c]phenanthridinium, 1,2-dimethoxy-12-methyl-, hydroxide, 1,2-Dimethoxy-12-methyl-9H-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium hydroxide, (1,3)BENZODIOXOLO(5,6-C)PHENANTHRIDINIUM, 1,2-DIMETHOXY-12-METHYL-, HYDROXIDE (1:1) |
|---|---|
| Topological Polar Surface Area | 41.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium, hydroxide |
| Prediction Hob | 1.0 |
| Molecular Formula | C21H19NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YZYNINHQZLUUAW-UHFFFAOYSA-M |
| Fcsp3 | 0.1904761904761904 |
| Logs | -7.891 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.753 |
| Compound Name | Chelerythrine hydroxide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 365.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 365.126 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 365.4 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.049720333333334 |
| Inchi | InChI=1S/C21H18NO4.H2O/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, 1H2/q+1, /p-1 |
| Smiles | C[N+]1=C2C(=C3C=CC(=C(C3=C1)OC)OC)C=CC4=CC5=C(C=C42)OCO5.[OH-] |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Argemone Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chelidonium Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Corydalis Incisa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hylomecon Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hypecoum Leptocarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Macleaya Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Papaver Commutatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Toddalia Asiatica (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all