Senkyunolide F
PubChem CID: 11241196
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| Compound Synonyms | Senkyunolide F, 94530-84-4, (3Z)-3-(2-hydroxybutylidene)-4,5-dihydro-2-benzofuran-1-one, SCHEMBL11967655, 102848-87-3, (Z)-3-(2-Hydroxybutylidene)-4,5-dihydroisobenzofuran-1(3H)-one |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 374.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3Z)-3-(2-hydroxybutylidene)-4,5-dihydro-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C12H14O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XKAWDGBGOZLBRY-XFFZJAGNSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -2.549 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.443 |
| Compound Name | Senkyunolide F |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8749941999999993 |
| Inchi | InChI=1S/C12H14O3/c1-2-8(13)7-11-9-5-3-4-6-10(9)12(14)15-11/h4,6-8,13H,2-3,5H2,1H3/b11-7- |
| Smiles | CCC(/C=C\1/C2=C(C=CCC2)C(=O)O1)O |
| Nring | 2.0 |
| 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 Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients