Lambertine hydroxide
PubChem CID: 189668
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| Compound Synonyms | Lambertine hydroxide, 119420-08-5, 16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,15(20),16,18-heptaene, hydroxide, 9,10-dimethoxy-5,6,8,13-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-7-ium hydroxide, Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6,8,13-tetrahydro-9,10-dimethoxy-, hydroxide (9CI), DTXSID60152458, AKOS040752393 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4CC5CCCC5CC43)CC2C1 |
| Np Classifier Class | Protoberberine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COccOC))cccc6C[N+]=CC6)ccCC6))cccc6)OCO5.[OH-] |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Protoberberine alkaloids and derivatives |
| Scaffold Graph Node Level | C1CCC2CN3CCC4CC5OCOC5CC4C3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 550.0 |
| 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),9,15(20),16,18-heptaene, hydroxide |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H21NO5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1=[N+](CCc3cc4c(cc31)OCO4)C2 |
| Inchi Key | WXKFWDFORAXLOD-UHFFFAOYSA-M |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | lambertine hydroxide |
| Esol Class | Soluble |
| Functional Groups | [OH-], c1cOCO1, cC(C)=[N+](C)C, cOC |
| Compound Name | Lambertine hydroxide |
| Exact Mass | 355.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 355.142 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 355.4 |
| 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/C20H20NO4.H2O/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, /h3-4,8-9H,5-7,10-11H2,1-2H3, 1H2/q+1, /p-1 |
| Smiles | COC1=C(C2=C(CC3=[N+](C2)CCC4=CC5=C(C=C43)OCO5)C=C1)OC.[OH-] |
| 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 Berberis Chitria (Plant) Rel Props:Reference:ISBN:9788172362089