Berberine iodide
PubChem CID: 72350
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| Compound Synonyms | Berberine iodide, Berberine, iodide, 4263-84-7, NSC 150446, Benzo(g)-1,3-benzodioxolo(5,6-a)quinolizinium, 5,6-dihydro-9,10-dimethoxy-, iodide, SCHEMBL1376273, CHEMBL1985435, DTXSID80962617, NSC150446, AKOS000277098, NSC-150446, 9,10-dimethoxy-5,6-dihydro-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ylium, iodide, 9,10-Dimethoxy-5,6-dihydro-2H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium iodide |
|---|---|
| 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 | C1CCC2CC3C(CCC4CC5CCCC5CC43)CC2C1 |
| Np Classifier Class | Protoberberine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COccOC))cccc6c[n+]CCcc-c6c%10))cccc6)OCO5.[I-] |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Protoberberine alkaloids and derivatives |
| Scaffold Graph Node Level | C1CCC2CN3CCC4CC5OCOC5CC4C3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene, iodide |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H18INO4 |
| Scaffold Graph Node Bond Level | c1ccc2c[n+]3c(cc2c1)-c1cc2c(cc1CC3)OCO2 |
| Inchi Key | COKBTDHQMKTDCJ-UHFFFAOYSA-M |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | berberine iodide |
| Esol Class | Moderately soluble |
| Functional Groups | [I-], c1cOCO1, cOC, c[n+](c)C |
| Compound Name | Berberine iodide |
| Exact Mass | 463.028 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 463.028 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 463.3 |
| 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/C20H18NO4.HI/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2, /h3-4,7-10H,5-6,11H2,1-2H3, 1H/q+1, /p-1 |
| Smiles | COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.[I-] |
| 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 Thalictrum Minus (Plant) Rel Props:Reference:ISBN:9788185042084