2,9,10-trimethoxy-4-(2,9,10-trimethoxy-3-oxo-6,7-dihydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-4-yl)-6,7-dihydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one
PubChem CID: 101306932
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C3CC4CCCCC4CC3CCC2C1C1C(C)CCC2C3CC4CCCCC4CC3CCC21 |
| Np Classifier Class | Protoberberine alkaloids |
| Deep Smiles | COC=CC=CC=cccccc6=C[NH+]%10CCC%14=CC%18=O))C=CCC[NH+]C=C6C=CC%10=O))OC)))))C=cc=C6)cOC))ccc6))OC))))))))))))))))))))OC)))OC |
| Heavy Atom Count | 50.0 |
| Classyfire Class | Protoberberine alkaloids and derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CCN3CC4CCCCC4CC23)C1C1C(O)CCC2C1CCN1CC3CCCCC3CC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1990.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,9,10-trimethoxy-4-(2,9,10-trimethoxy-3-oxo-6,7-dihydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-4-yl)-6,7-dihydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H38N2O8+2 |
| Scaffold Graph Node Bond Level | O=C1C=CC2=C3C=c4ccccc4=C[NH+]3CCC2=C1C1=C2CC[NH+]3C=c4ccccc4=CC3=C2C=CC1=O |
| Inchi Key | NHXZRJFEZGSGMU-UHFFFAOYSA-P |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | bisjatrorrhizine |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=C2C=C(OC)C(=O)C(C3=C4CC[NH+](C)C(C)=C4C=C(OC)C3=O)=C2CC[NH+]1C, cOC |
| Compound Name | 2,9,10-trimethoxy-4-(2,9,10-trimethoxy-3-oxo-6,7-dihydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-4-yl)-6,7-dihydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one |
| Exact Mass | 674.263 |
| Formal Charge | 2.0 |
| Monoisotopic Mass | 674.263 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 674.7 |
| 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/C40H36N2O8/c1-45-31-9-7-21-15-29-25-17-33(47-3)37(43)35(23(25)11-13-41(29)19-27(21)39(31)49-5)36-24-12-14-42-20-28-22(8-10-32(46-2)40(28)50-6)16-30(42)26(24)18-34(48-4)38(36)44/h7-10,15-20H,11-14H2,1-6H3/p+2 |
| Smiles | COC1=C(C2=C[NH+]3CCC4=C(C(=O)C(=CC4=C3C=C2C=C1)OC)C5=C6CC[NH+]7C=C8C(=CC7=C6C=C(C5=O)OC)C=CC(=C8OC)OC)OC |
| 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 Jateorhiza Palmata (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279