2,5-Epoxy-2beta-hydroxy-8alpha-(2-methylbut-2-enoyloxy)-4(15),10(14),11(13)-germacratrien-12,6alpha-olide
PubChem CID: 86289099
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| Compound Synonyms | 2,5-epoxy-2beta-hydroxy-8alpha-(2-methylbut-2-enoyloxy)-4(15),10(14),11(13)-germacratrien-12,6alpha-olide, CHEBI:65834, Q27134328, (3aR,4S,8R,10R,11R,11aS)-8-hydroxy-10-methoxy-10-methyl-3,6-dimethylidene-2-oxododecahydro-8,11-epoxycyclodeca[b]furan-4-yl (2E)-2-methylbut-2-enoate |
|---|---|
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2S,6R,7S,11R,13R)-11-hydroxy-13-methoxy-13-methyl-5,9-dimethylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradecan-7-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C21H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PDFFFCDISRKSLI-KSIAICTFSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -3.459 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.554 |
| Compound Name | 2,5-Epoxy-2beta-hydroxy-8alpha-(2-methylbut-2-enoyloxy)-4(15),10(14),11(13)-germacratrien-12,6alpha-olide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 392.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.256577600000001 |
| Inchi | InChI=1S/C21H28O7/c1-7-12(3)18(22)26-14-8-11(2)9-21(24)10-20(5,25-6)17(28-21)16-15(14)13(4)19(23)27-16/h7,14-17,24H,2,4,8-10H2,1,3,5-6H3/b12-7+/t14-,15+,16-,17+,20+,21+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1CC(=C)C[C@@]2(C[C@@]([C@H](O2)[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Caprinus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Elephantopus Mollis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Staphylea Bumalda (Plant) Rel Props:Source_db:cmaup_ingredients