Ligustilide
PubChem CID: 5319022
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| Compound Synonyms | Ligustilide, 4431-01-0, 81944-09-4, Ligustilide A, (Z)-Ligustilide, Z-ligustilide, 1(3H)-Isobenzofuranone, 3-butylidene-4,5-dihydro-, (3Z)-, (Z)-3-Butylidene-4,5-dihydroisobenzofuran-1(3H)-one, cis-ligustilide, 1(3H)-Isobenzofuranone, 3-butylidene-4,5-dihydro-, (3Z)-3-butylidene-4,5-dihydro-2-benzofuran-1-one, 10HE68JD06, 3-butylidene-4,5-dihydrophthalide, CHEMBL481246, CHEBI:68232, 3-Butyliden-4,5-dihydro-3H-isobenzofuran-1-one, 1(3H)-Isobenzofuranone, 3-butylidene-4,5-dihydro-, (Z)-, (3Z)-3-BUTYLIDENE-4,5-DIHYDRO-1(3H)-ISOBENZOFURANONE, trans-ligustilide, DTXSID40863398, Ligusticide, Ligustilide?, MFCD01861511, Ligustilide, (E)-, Spectrum5_000551, (3E)-3-butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one, UNII-10HE68JD06, Z-Ligustilide, in acetonitrile, SCHEMBL11967666, Ligustilide, >=98% (HPLC), DTXCID00812024, BCP09458, HY-N0401, BDBM50441016, s9385, AKOS006276856, AC-8049, CCG-266505, CS-5299, FL40394, FL65531, 1ST40092, AS-15334, DA-64972, DA-79127, C16987, F30153, BRD-K48875051-001-01-0, Q27136725, (1E)-2-(4-Chlorophenyl)-3-(4-morpholinyl)-N-[(Z)-4-pyridinylmethylidene]-3-thioxo-1-propen-1-amine, 3-Butylidene-4,5-dihydro-1(3H)-isobenzofuranone, 1(3H)-Isobenzofuranone,3-butylidene-4,5-dihydro-, (3Z)-3-Butylidene-4,5-dihydroisobenzofuran-1(3H)-one, 694-690-6, 809-243-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C)C2CCCCC12 |
| Np Classifier Class | Phthalide derivatives |
| Deep Smiles | CCC/C=COC=O)C=C5CCC=C6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Isobenzofurans |
| Description | Ligusticide, also known as ligustilide, (E)-isomer or (Z)-ligustilide, is a member of the class of compounds known as isobenzofurans. Isobenzofurans are organic aromatic compounds containing an isobenzofuran moiety. Ligusticide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Ligusticide can be found in lovage, which makes ligusticide a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | CC1OC(O)C2CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 345.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P34969, O75762, Q9NPD5, Q9Y6L6, n.a., P0DTD1 |
| Iupac Name | (3Z)-3-butylidene-4,5-dihydro-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Class | Isobenzofurans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT346 |
| Xlogp | 2.7 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H14O2 |
| Scaffold Graph Node Bond Level | C=C1OC(=O)C2=C1CCC=C2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IQVQXVFMNOFTMU-FLIBITNWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4166666666666667 |
| Logs | -3.482 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.032 |
| Synonyms | Z-Ligustilide, Ligustilide, (e)-isomer, Ligustilide, (Z)-isomer, (Z)-Ligustilide, (z)-ligustilide, (z)-ligustilide (2), ligustilide, ligustilide,z-, z-ligustilide, z-lingustilide |
| Esol Class | Soluble |
| Functional Groups | C/C=C1OC(=O)C2=C1CCC=C2 |
| Compound Name | Ligustilide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 190.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 190.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.5885003999999996 |
| Inchi | InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8- |
| Smiles | CCC/C=C\1/C2=C(C=CCC2)C(=O)O1 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Isobenzofurans |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Reference:ISBN:9788185042114 - 7. Outgoing r'ship
FOUND_INto/from Anethum Sowa (Plant) Rel Props:Reference:ISBN:9788171360536 - 8. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Angelica Glauca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698930 - 11. Outgoing r'ship
FOUND_INto/from Angelica Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1990.9697808 - 14. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Conioselinum Vaginatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:ISBN:9788185042114 - 17. Outgoing r'ship
FOUND_INto/from Levisticum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Ligusticum Brachylobum (Plant) Rel Props:Source_db:npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Ligusticum Chuanxiong (Plant) Rel Props:Source_db:npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Ligusticum Jeholense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Ligusticum Porteri (Plant) Rel Props:Source_db:npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Ligusticum Tenuissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Opopanax Chironium (Plant) Rel Props:Reference:ISBN:9788185042114 - 25. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Trachyspermum Roxburghianum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712203