(4betaH)-5alpha-hydroxy-8alpha-(2-methylbut-2-enoyloxy)-2-oxo-1(10),11(13)-guaiadien-12,6alpha-olide
PubChem CID: 24814493
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| Compound Synonyms | (4betaH)-5alpha-hydroxy-8alpha-(2-methylbut-2-enoyloxy)-2-oxo-1(10),11(13)-guaiadien-12,6alpha-olide, CHEBI:65832, DTXSID301100412, 1039025-72-3, Q27134325, (3aR,4S,9R,9aR,9bS)-2,3,3a,4,5,7,8,9,9a,9b-Decahydro-9a-hydroxy-6,9-dimethyl-3-methylene-2,7-dioxoazuleno[4,5-b]furan-4-yl (2E)-2-methyl-2-butenoate, (3aR,4S,9R,9aR,9bS)-9a-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-4-yl (2E)-2-methylbut-2-enoate, [(3aR,4S,9R,9aR,9bS)-9a-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 773.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3aR,4S,9R,9aR,9bS)-9a-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SKWQNPANRJEPQJ-JTOVZCNQSA-N |
| Fcsp3 | 0.55 |
| Logs | -3.028 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.993 |
| Compound Name | (4betaH)-5alpha-hydroxy-8alpha-(2-methylbut-2-enoyloxy)-2-oxo-1(10),11(13)-guaiadien-12,6alpha-olide |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.846717200000001 |
| Inchi | InChI=1S/C20H24O6/c1-6-9(2)18(22)25-14-7-10(3)16-13(21)8-11(4)20(16,24)17-15(14)12(5)19(23)26-17/h6,11,14-15,17,24H,5,7-8H2,1-4H3/b9-6+/t11-,14+,15-,17+,20-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1CC(=C2C(=O)C[C@H]([C@@]2([C@@H]3[C@@H]1C(=C)C(=O)O3)O)C)C |
| 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