Oxyhydrostinine
PubChem CID: 595773
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| Compound Synonyms | Oxyhydrostinine, WIZLDKKUCOXANK-UHFFFAOYSA-N, 7-Methyl-6,7-dihydro[1,3]dioxolo[4,5-g]isoquinolin-8(5H)-one # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CC3CCCC3CC12 |
| Np Classifier Class | Amarylidaceae alkaloids |
| Deep Smiles | CCNCccC6=O))cccc6)OCO5 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | OC1CNCC2CC3OCOC3CC12 |
| Classyfire Subclass | Isoquinolones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 281.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methyl-6,7-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-8-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H11NO3 |
| Scaffold Graph Node Bond Level | O=C1CNCc2cc3c(cc21)OCO3 |
| Inchi Key | WIZLDKKUCOXANK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | oxyhydrostinine |
| Esol Class | Soluble |
| Functional Groups | CNC, c1cOCO1, cC(C)=O |
| Compound Name | Oxyhydrostinine |
| Exact Mass | 205.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 205.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 205.21 |
| 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/C11H11NO3/c1-6-11(13)8-3-10-9(14-5-15-10)2-7(8)4-12-6/h2-3,6,12H,4-5H2,1H3 |
| Smiles | CC1C(=O)C2=CC3=C(C=C2CN1)OCO3 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
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