Fagaridine
PubChem CID: 177893
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| Compound Synonyms | FAGARIDINE, Isofagaridine, 66804-20-4, 2-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-1-ol, CHEBI:4967, CHEMBL305942, NK-109-1, C09430, NK-109, AC1L4312, SureCN108986, SCHEMBL108986, Q27106596, (1,3)Benzodioxolo(5,6-c)phenanthridinium, 1- hydroxy-2-methoxy-12-methyl-, (1,3)Benzodioxolo(5,6-c)phenanthridinium, 1(or 2)-hydroxy-2(or 1)-methoxy-12-methyl-, 149998-48-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccccc6O))c[n+]cc6cccc6cccc6)OCO5))))))))))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Benzophenanthridine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21 |
| Classyfire Subclass | Quaternary benzophenanthridine alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 502.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H16NO4+ |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)c[nH+]c1c3cc4c(cc3ccc21)OCO4 |
| Inchi Key | RSCIYYHIBVZXDI-UHFFFAOYSA-O |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | isofagaridine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cO, cOC, c[n+](c)C |
| Compound Name | Fagaridine |
| Exact Mass | 334.108 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 334.108 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H15NO4/c1-21-9-15-12(5-6-16(23-2)20(15)22)13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21/h3-9H,10H2,1-2H3/p+1 |
| Smiles | C[N+]1=C2C(=C3C=CC(=C(C3=C1)O)OC)C=CC4=CC5=C(C=C42)OCO5 |
| 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; ISBN:9788185042145