Erysodienone
PubChem CID: 101277375
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| Compound Synonyms | Erysodienone, DTXSID40970637, GLXC-19148, Q25323708, (13bS)-11-Hydroxy-2,12-dimethoxy-5,6,8,9-tetrahydroindolo[7a,1-a]isoquinolin-3-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC23C(CCC4CCCCC42)CCC3C1 |
| Np Classifier Class | Indolizidine alkaloids |
| Deep Smiles | COC=C[C@]NCCC5=CC9=O))))))CCcc6ccOC))cc6)O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Erythrina alkaloids |
| Scaffold Graph Node Level | OC1CCC23C(CCN2CCC2CCCCC23)C1 |
| Classyfire Subclass | Erythrinanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 584.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (13bS)-11-hydroxy-2,12-dimethoxy-5,6,8,9-tetrahydroindolo[7a,1-a]isoquinolin-3-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H19NO4 |
| Scaffold Graph Node Bond Level | O=C1C=CC23C(=C1)CCN2CCc1ccccc13 |
| Inchi Key | QVVZUVOFOCDCTO-SFHVURJKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | erysodienone |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, COC1=CCC(C)=CC1=O, cO, cOC |
| Compound Name | Erysodienone |
| Exact Mass | 313.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 313.3 |
| 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/C18H19NO4/c1-22-16-9-13-11(7-14(16)20)3-5-19-6-4-12-8-15(21)17(23-2)10-18(12,13)19/h7-10,20H,3-6H2,1-2H3/t18-/m0/s1 |
| Smiles | COC1=C(C=C2CCN3CCC4=CC(=O)C(=C[C@@]43C2=C1)OC)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Subumbrans (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084