Securinegine
PubChem CID: 156092
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| Compound Synonyms | Securinegine, 72741-90-3, DTXSID90993553, 4,6-Ethenopyrano(2,3-i)indolizin-2(4aH)-one, 5,6,8,9,10,11-hexahydro-, 5,6,8,9,10,11-Hexahydro-4,6-ethenopyrano[2,3-i]indolizin-2(4aH)-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3CC2C2(CCCCC32)C1 |
| Deep Smiles | O=CC=CC=CCNCO9)C7C5))CCCC6 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Azaspirodecane derivatives |
| Scaffold Graph Node Level | OC1CC2CCC3CC2C2(CCCCN32)O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 426.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-oxa-9-azatetracyclo[6.5.2.01,9.05,14]pentadeca-4,6-dien-3-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H15NO2 |
| Scaffold Graph Node Bond Level | O=C1C=C2C=CC3CC2C2(CCCCN32)O1 |
| Inchi Key | WRDRGEDNNRSUNY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | securinegine |
| Esol Class | Soluble |
| Functional Groups | CN1CC=CC2=CC(=O)OC1(C)C2 |
| Compound Name | Securinegine |
| Exact Mass | 217.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 217.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 217.26 |
| 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/C13H15NO2/c15-12-7-9-3-4-10-8-11(9)13(16-12)5-1-2-6-14(10)13/h3-4,7,10-11H,1-2,5-6,8H2 |
| Smiles | C1CCN2C3CC4C2(C1)OC(=O)C=C4C=C3 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Flueggea Suffruticosa (Plant) Rel Props:Reference:ISBN:9788185042114