(13bS)-2,11,12-trimethoxy-1,2,5,6,8,9-hexahydroindolo[7a,1-a]isoquinolin-3-one
PubChem CID: 101733710
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC23C(CCC4CCCCC42)CCC3C1 |
| Np Classifier Class | Indolizidine alkaloids |
| Deep Smiles | COCC[C@]NCCC5=CC9=O))))))CCcc6ccOC))cc6)OC |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Erythrina alkaloids |
| Scaffold Graph Node Level | OC1CCC23C(CCN2CCC2CCCCC23)C1 |
| Classyfire Subclass | Erythrinanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (13bS)-2,11,12-trimethoxy-1,2,5,6,8,9-hexahydroindolo[7a,1-a]isoquinolin-3-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H23NO4 |
| Scaffold Graph Node Bond Level | O=C1C=C2CCN3CCc4ccccc4C23CC1 |
| Inchi Key | GFSAAWPDCQHEAN-GGYWPGCISA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | erythratidinone |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C=C(C)C, CN(C)C, COC, cOC |
| Compound Name | (13bS)-2,11,12-trimethoxy-1,2,5,6,8,9-hexahydroindolo[7a,1-a]isoquinolin-3-one |
| Exact Mass | 329.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 329.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H23NO4/c1-22-16-8-12-4-6-20-7-5-13-9-15(21)18(24-3)11-19(13,20)14(12)10-17(16)23-2/h8-10,18H,4-7,11H2,1-3H3/t18?,19-/m0/s1 |
| Smiles | COC1C[C@@]23C(=CC1=O)CCN2CCC4=CC(=C(C=C34)OC)OC |
| 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 Variegata (Plant) Rel Props:Reference:ISBN:9788185042084