(Z)-3-butylidene-7-hydroxyphthalide
PubChem CID: 5281559
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| Compound Synonyms | 93236-67-0, senkyunolide B, (Z)-3-butylidene-7-hydroxyphthalide, 3-Butylidene-7-hydroxyphthalide, CHEBI:1458, 7-hydroxy-3-butylidenephthalide, (3Z)-3-butylidene-7-hydroxy-2-benzofuran-1-one, (3Z)-3-butylidene-7-hydroxy-2-benzofuran-1(3H)-one, 1(3H)-Isobenzofuranone, 3-butylidene-7-hydroxy-, (3Z)-, (3Z)-3-butylidene-7-hydroxyisobenzofuran-1(3H)-one, (3Z)-3-Butylidene-7-hydroxy-1(3H)-isobenzofuranone, Senkyunolide B, C09921, SCHEMBL3751329, SCHEMBL11967649, DTXSID301025422, (Z)-3-Butylidene-7-hydroxyisobenzofuran-1(3H)-one, Q27105462, 3-[(Z)-Butylidene]-7-hydroxy-1(3H)-isobenzofuranone |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 283.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3Z)-3-butylidene-7-hydroxy-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C12H12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XLFDJKJEYMKLJX-YFHOEESVSA-N |
| Fcsp3 | 0.25 |
| Logs | -2.877 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.5 |
| Compound Name | (Z)-3-butylidene-7-hydroxyphthalide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 204.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3995949999999997 |
| Inchi | InChI=1S/C12H12O3/c1-2-3-7-10-8-5-4-6-9(13)11(8)12(14)15-10/h4-7,13H,2-3H2,1H3/b10-7- |
| Smiles | CCC/C=C\1/C2=C(C(=CC=C2)O)C(=O)O1 |
| 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 Ligusticum Jeholense (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ligusticum Tenuissimum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients