Z-6,7-Epoxyligustilide
PubChem CID: 5317139
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| Compound Synonyms | 106533-40-8, Z-6,7-Epoxyligustilide, SCHEMBL14032224, (Z)-4-Butylidene-2,3,4,6b-tetrahydrooxireno[2,3-e]isobenzofuran-6(1aH)-one |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 378.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4Z)-4-butylidene-1a,2,3,6b-tetrahydrooxireno[2,3-g][2]benzofuran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C12H14O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZCTBULGQERTBEG-YWEYNIOJSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -3.187 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.028 |
| Compound Name | Z-6,7-Epoxyligustilide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 206.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 206.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.9505941999999994 |
| Inchi | InChI=1S/C12H14O3/c1-2-3-4-8-7-5-6-9-11(14-9)10(7)12(13)15-8/h4,9,11H,2-3,5-6H2,1H3/b8-4- |
| Smiles | CCC/C=C\1/C2=C(C3C(O3)CC2)C(=O)O1 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients