Eupalinilide B
PubChem CID: 11245337
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| Compound Synonyms | EUPALINILIDE B, 757202-08-7, [(3aR,4R,6aR,9R,9aS,9bS)-9-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate, Eupalinilide-B, ((3aR,4R,6aR,9R,9aS,9bS)-9-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno(4,5-b)furan-4-yl) (E)-4-hydroxy-2-methylbut-2-enoate, CHEMBL463969, HY-N6955, AKOS040760389, DA-63324, CS-0027799 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 733.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3aR,4R,6aR,9R,9aS,9bS)-9-hydroxy-9-methyl-3,6-dimethylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HCGYMFPNEDDKQY-LSOVPSQHSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.839 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.042 |
| Compound Name | Eupalinilide B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6043172000000006 |
| Inchi | InChI=1S/C20H24O6/c1-10(6-8-21)18(22)25-14-9-11(2)13-5-7-20(4,24)16(13)17-15(14)12(3)19(23)26-17/h5-7,13-17,21,24H,2-3,8-9H2,1,4H3/b10-6+/t13-,14+,15+,16-,17-,20+/m0/s1 |
| Smiles | C/C(=C\CO)/C(=O)O[C@@H]1CC(=C)[C@@H]2C=C[C@@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Lindleyanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all