2-methoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline-3,11,12-triol
PubChem CID: 163002573
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 73.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCC3CCCCC312 |
| Np Classifier Class | Indolizidine alkaloids |
| Deep Smiles | COCCCNCCC5=CC9O))))))CCcc6ccO)cc6)O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Erythrina alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCN1CCC3CCCCC321 |
| Classyfire Subclass | Erythrinanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline-3,11,12-triol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H21NO4 |
| Scaffold Graph Node Bond Level | C1=C2CCN3CCc4ccccc4C23CCC1 |
| Inchi Key | JNEAOYNEZKTYPO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | erysopitine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO, COC, cO |
| Compound Name | 2-methoxy-2,3,5,6,8,9-hexahydro-1H-indolo[7a,1-a]isoquinoline-3,11,12-triol |
| Exact Mass | 303.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 303.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 303.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H21NO4/c1-22-16-9-17-11(7-15(16)21)3-5-18(17)4-2-10-6-13(19)14(20)8-12(10)17/h6-8,15-16,19-21H,2-5,9H2,1H3 |
| Smiles | COC1CC23C(=CC1O)CCN2CCC4=CC(=C(C=C34)O)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 Variegata (Plant) Rel Props:Reference:ISBN:9770972795006