13-Methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[12.10.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,11,13,15(23),16(20),21-nonaene
PubChem CID: 102267534
Connections displayed (default: 10).
Loading graph...
| 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 | C1CC2CC3CCCC4C(CC5CCC6CCCC6C54)C3CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | C[n+]ccccc-c7ccc5)cccc6OCO5)))))))))))cccc6)OCO5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Benzazepines |
| Scaffold Graph Node Level | C1CC2CC3OCOC3CC2C2CC3CCC4OCOC4C3C2N1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 13-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[12.10.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,11,13,15(23),16(20),21-nonaene |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H14NO4+ |
| Scaffold Graph Node Bond Level | c1cc2cc3c(cc2c2cc4ccc5c(c4c-2[nH+]1)OCO5)OCO3 |
| Inchi Key | UYUSJSLJASWNQK-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | lahoramine, lahorine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c[n+](c)C |
| Compound Name | 13-Methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[12.10.0.02,10.04,8.015,23.016,20]tetracosa-1(24),2,4(8),9,11,13,15(23),16(20),21-nonaene |
| Exact Mass | 332.092 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 332.092 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.3 |
| 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/C20H14NO4/c1-21-5-4-11-7-16-17(24-9-23-16)8-13(11)14-6-12-2-3-15-20(25-10-22-15)18(12)19(14)21/h2-8H,9-10H2,1H3/q+1 |
| Smiles | C[N+]1=C2C(=CC3=C2C4=C(C=C3)OCO4)C5=CC6=C(C=C5C=C1)OCO6 |
| 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 Fumaria Indica (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Fumaria Parviflora (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Fumaria Vaillantii (Plant) Rel Props:Reference:ISBN:9788172363130