CID 102316663
PubChem CID: 102316663
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3CC4CCCCC4CC32)C1 |
| Np Classifier Class | Protoberberine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COC=CC=CC=cccccc6=C[NH+]%10CCC%14=CC%18=O)))))))))OC)))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Protoberberine alkaloids and derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CCN3CC4CCCCC4CC23)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 862.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-hydroxy-2,9-dimethoxy-6,7-dihydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H18NO4+ |
| Scaffold Graph Node Bond Level | O=C1C=CC2=C3C=c4ccccc4=C[NH+]3CCC2=C1 |
| Inchi Key | XXLNLCVMHJBPLJ-UHFFFAOYSA-O |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | dehydrodiscretamine |
| Esol Class | Soluble |
| Functional Groups | CC1=C2C=C(OC)C(=O)C=C2CC[NH+]1C, cO, cOC |
| Compound Name | CID 102316663 |
| Exact Mass | 324.124 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 324.124 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.3 |
| 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/C19H17NO4/c1-23-18-9-13-12(8-17(18)22)5-6-20-10-14-11(7-15(13)20)3-4-16(21)19(14)24-2/h3-4,7-10,21H,5-6H2,1-2H3/p+1 |
| Smiles | COC1=CC2=C3C=C4C=CC(=C(C4=C[NH+]3CCC2=CC1=O)OC)O |
| 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 Thalictrum Foliolosum (Plant) Rel Props:Reference:ISBN:9788185042114