(3'S,4'S,9S,9aS)-4'-hydroxy-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione
PubChem CID: 101449918
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2(CCCCC3C(C)CCC32)C1 |
| Np Classifier Class | Stemona alkaloids |
| Deep Smiles | O=CCC[C@@H]N5CCCC[C@]7OC=O)[C@H][C@@H]5O))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Stemona alkaloids |
| Scaffold Graph Node Level | OC1CCC2(CCCCN3C(O)CCC32)O1 |
| Classyfire Subclass | Tuberostemospironine-type alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 396.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3'S,4'S,9S,9aS)-4'-hydroxy-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H19NO4 |
| Scaffold Graph Node Bond Level | O=C1CCC2(CCCCN3C(=O)CCC32)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FPBTZQXLGBERTH-PZEZNAACSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8461538461538461 |
| Logs | -1.502 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.726 |
| Synonyms | tuberostemospironine |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)N(C)C, CO, COC(C)=O |
| Compound Name | (3'S,4'S,9S,9aS)-4'-hydroxy-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 253.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 253.131 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 253.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.4986475999999997 |
| Inchi | InChI=1S/C13H19NO4/c1-8-11(16)13(18-12(8)17)6-2-3-7-14-9(13)4-5-10(14)15/h8-9,11,16H,2-7H2,1H3/t8-,9-,11-,13-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@@]2(CCCCN3[C@H]2CCC3=O)OC1=O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all