Eupachinilide E
PubChem CID: 21578012
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | EUPACHINILIDE E, ((1S,2S,6R,7R,9R,10S,11S,12R,14S)-9-(chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo(8.4.0.02,6.012,14)tetradecan-7-yl) (E)-4-hydroxy-2-methylbut-2-enoate, (1S,2R,6R,7R,9R,10S,11S,12R,14S)-9-(Chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo(8.4.0.0,.0,)tetradecan-7-yl (2E)-4-hydroxy-2-methylbut-2-enoic acid, (1S,2R,6R,7R,9R,10S,11S,12R,14S)-9-(Chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.0,.0,]tetradecan-7-yl (2E)-4-hydroxy-2-methylbut-2-enoic acid, [(1S,2S,6R,7R,9R,10S,11S,12R,14S)-9-(chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (E)-4-hydroxy-2-methylbut-2-enoate, CHEMBL462890, 691851-94-2 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 795.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,6R,7R,9R,10S,11S,12R,14S)-9-(chloromethyl)-9,11-dihydroxy-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (E)-4-hydroxy-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C20H25ClO8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JNLCQVGOEVZPLZ-GQEGKNDZSA-N |
| Fcsp3 | 0.7 |
| Logs | -2.677 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.65 |
| Compound Name | Eupachinilide E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 428.124 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.124 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 428.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.2004630000000014 |
| Inchi | InChI=1S/C20H25ClO8/c1-8(4-5-22)17(24)27-10-6-20(26,7-21)12-13(19(3)16(29-19)14(12)23)15-11(10)9(2)18(25)28-15/h4,10-16,22-23,26H,2,5-7H2,1,3H3/b8-4+/t10-,11-,12+,13+,14+,15+,16-,19+,20+/m1/s1 |
| Smiles | C/C(=C\CO)/C(=O)O[C@@H]1C[C@@]([C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]4([C@@H]([C@H]2O)O4)C)(CCl)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eupatorium Lindleyanum (Plant) Rel Props:Source_db:cmaup_ingredients