Seneciphyllinine
PubChem CID: 6441161
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| Compound Synonyms | Seneciphyllinine, 90341-45-0, DTXSID801016581, [(1R,4E,7R,17R)-4-Ethylidene-7-methyl-6-methylidene-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate, Senecionan-11,16-dione, 12-(acetyloxy)-13,19-didehydro-, ((1R,4E,7R,17R)-4-ethylidene-7-methyl-6-methylidene-3,8-dioxo-2,9-dioxa-14-azatricyclo(9.5.1.014,17)heptadec-11-en-7-yl) acetate, DTXCID001474771, AKOS032948659 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 752.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,4E,7R,17R)-4-ethylidene-7-methyl-6-methylidene-3,8-dioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-en-7-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C20H25NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CTCKXBIRQMSUIU-HPNKAZLSSA-N |
| Fcsp3 | 0.55 |
| Logs | -2.866 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.649 |
| Compound Name | Seneciphyllinine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 375.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 375.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 375.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8294102000000003 |
| Inchi | InChI=1S/C20H25NO6/c1-5-14-10-12(2)20(4,27-13(3)22)19(24)25-11-15-6-8-21-9-7-16(17(15)21)26-18(14)23/h5-6,16-17H,2,7-11H2,1,3-4H3/b14-5+/t16-,17-,20-/m1/s1 |
| Smiles | C/C=C/1\CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gynura Segetum (Plant) Rel Props:Source_db:cmaup_ingredients