Butylidenephthalide
PubChem CID: 5352899
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| Compound Synonyms | Ligusticum lactone, 3-Butylidenephthalide, Butylidenephthalide, Butylidene phthalide, 3-Butylidene-1(3H)-isobenzofuranone, n-Butylidene phthalide, Phthalide, 3-butylidene-, EINECS 208-991-3, NSC 325307, 3-Butylidene phthalide, (3E)-3-butylidene-2-benzofuran-1-one, AI3-37306, (E)-3-Butylidenephthalide, 1(3H)-ISOBENZOFURANONE, 3-BUTYLIDENE-, 3-Butylidenephthalide, (E)-, 76681-73-7, CHEMBL1765390, (Z)-3-Butylidenephthalide, S9178G4B3F, (3E)-3-butylidene-1,3-dihydro-2-benzofuran-1-one, FEMA No. 3333, 3-Butylidenephthalide, (Z)-, Lingustilide, UNII-S9178G4B3F, 3-Butylidene-phthalide, cis-Butylidenephthalide, (Z)-Butylidenephthalide, 3-n-Butylidene-phthalide, 2JL3MHX6ZE, 3-Butylidenephthalide, 8CI, 1(3H)-Isobenzofuranone, 3-butylidene-, (3E)-, SCHEMBL290483, SCHEMBL783051, FEMA 3333, CHEBI:196485, WMBOCUXXNSOQHM-DHZHZOJOSA-N, 3-BUTYLIDENEPHTHALIDE [FHFI], BDBM50341204, (3E)-3-butylideneisobenzofuran-1-one, AKOS032948974, (3E)-3-butylidene-2-benzouran-1-one, (E)-3-Butylideneisobenzofuran-1(3H)-one, Q27890207, 208-991-3 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Description | Flavouring ingredient. 3-Butylidene-1(3H)-isobenzofuranone is found in wild celery and lovage. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 255.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P07265, P53051, Q2KIM0, C0HJB3 |
| Iupac Name | (3E)-3-butylidene-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Class | Isocoumarans |
| Xlogp | 3.2 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Isobenzofuranones |
| Molecular Formula | C12H12O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WMBOCUXXNSOQHM-DHZHZOJOSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.292 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.785 |
| Synonyms | 3-Butylidene-phthalide, 3-Butylidenephthalide, (E)-, 3-Butylidenephthalide, 8CI, FEMA 3333, Ligusticum lactone, 3-Butylidenephthalide, Butylidenephthalide, N-Butylidenephthalide, (Z)-3-Butylidenephthalide, (e)-3-Butylidenephthalide, 3-Butylidenephthalide, 8ci, 3-Butylidene-1(3H)-isobenzofuranone |
| Compound Name | Butylidenephthalide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 188.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 188.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 188.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.195544057142857 |
| Inchi | InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8+ |
| Smiles | CCC/C=C/1\C2=CC=CC=C2C(=O)O1 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Isobenzofuranones |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Levisticum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ligusticum Chuanxiong (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Ligusticum Jeholense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Ligusticum Tenuissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all