Eupalinilide I
PubChem CID: 11292780
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| Compound Synonyms | EUPALINILIDE I, CHEMBL464170, 757202-25-8 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 791.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,6R,7R,9R,10S,11S,12R,14S)-9,11-dihydroxy-9-(hydroxymethyl)-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 |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | -1.2 |
| Is Pains | False |
| Molecular Formula | C20H26O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VGEKTNDFEQYUQI-GQEGKNDZSA-N |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Eupalinilide I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.158 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 410.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 410.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.2796978000000008 |
| Inchi | InChI=1S/C20H26O9/c1-8(4-5-21)17(24)27-10-6-20(26,7-22)12-13(19(3)16(29-19)14(12)23)15-11(10)9(2)18(25)28-15/h4,10-16,21-23,26H,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)(CO)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Lindleyanum (Plant) Rel Props:Source_db:cmaup_ingredients