5,7-Dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15,17-pentaen-14-one
PubChem CID: 10779195
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC23C1CCC1CC2CCCC2CC13 |
| Np Classifier Class | Indolizidine alkaloids |
| Deep Smiles | O=CC=CCN5CCcc6cccc6)OCO5)))))))))))CCC=C6 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Erythrina alkaloids |
| Scaffold Graph Node Level | OC1CC2CCCCC23C2CC4OCOC4CC2CCN13 |
| Classyfire Subclass | Erythrinanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 554.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15,17-pentaen-14-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H15NO3 |
| Scaffold Graph Node Bond Level | O=C1C=C2C=CCCC23c2cc4c(cc2CCN13)OCO4 |
| Inchi Key | KODVURBKJJBOHU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | erythrosotidienone |
| Esol Class | Soluble |
| Functional Groups | CC=CC1=CC(=O)N(C)C1, c1cOCO1 |
| Compound Name | 5,7-Dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15,17-pentaen-14-one |
| Exact Mass | 281.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 281.105 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 281.3 |
| 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/C17H15NO3/c19-16-8-12-3-1-2-5-17(12)13-9-15-14(20-10-21-15)7-11(13)4-6-18(16)17/h1,3,7-9H,2,4-6,10H2 |
| Smiles | C1CC23C(=CC(=O)N2CCC4=CC5=C(C=C34)OCO5)C=C1 |
| 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:9788171360536