8-Hydroxydihydrochelerythrine
PubChem CID: 15940321
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| Compound Synonyms | 8-Hydroxydihydrochelerythrine, CHEMBL3220152, 1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COccOC))ccc-ccNCc%106)O))C))cccOCOc5cc9cc%13 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Benzophenanthridine alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21 |
| Classyfire Subclass | Dihydrobenzophenanthridine alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H19NO5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CNc1c-2ccc2cc3c(cc12)OCO3 |
| Inchi Key | RATMHCJTVBHJSU-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 8-hydroxy-dihydrochelerythrine, 8-hydroxydihydrochelerythrine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(O)N(c)C, cOC |
| Compound Name | 8-Hydroxydihydrochelerythrine |
| Exact Mass | 365.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 365.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 365.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H19NO5/c1-22-19-13(5-4-11-8-16-17(9-14(11)19)27-10-26-16)12-6-7-15(24-2)20(25-3)18(12)21(22)23/h4-9,21,23H,10H2,1-3H3 |
| Smiles | CN1C(C2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
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