Epibubbialine
PubChem CID: 11830997
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| Compound Synonyms | Epibubbialine, (1R,2S,7S,14R)-14-hydroxy-12-oxa-6-azatetracyclo[5.5.2.01,9.02,6]tetradec-9-en-11-one, (1R,2S,7S,14R)-14-hydroxy-12-oxa-6-azatetracyclo(5.5.2.01,9.02,6)tetradec-9-en-11-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCC2(C1)C1CCCC31 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | O=CC=C[C@]O5)C[C@H][C@H]C6)N[C@H]6CCC5))))))O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Azaspirodecane derivatives |
| Scaffold Graph Node Level | OC1CC2CC3CCC2(O1)C1CCCN31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 405.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2S,7S,14R)-14-hydroxy-12-oxa-6-azatetracyclo[5.5.2.01,9.02,6]tetradec-9-en-11-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H15NO3 |
| Scaffold Graph Node Bond Level | O=C1C=C2CC3CCC2(O1)C1CCCN31 |
| Inchi Key | LXHGRIAYJAHNHR-MIZYBKAJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | epibubbialine |
| Esol Class | Very soluble |
| Functional Groups | CC1=CC(=O)OC1, CN(C)C, CO |
| Compound Name | Epibubbialine |
| Exact Mass | 221.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 221.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 221.25 |
| 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 |
| Inchi | InChI=1S/C12H15NO3/c14-9-6-12-7(5-11(15)16-12)4-8(9)13-3-1-2-10(12)13/h5,8-10,14H,1-4,6H2/t8-,9+,10-,12+/m0/s1 |
| Smiles | C1C[C@H]2[C@@]34C[C@H]([C@@H](N2C1)CC3=CC(=O)O4)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 Phyllanthus Amarus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279