(E)-Ligustilide
PubChem CID: 5877292
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (E)-Ligustilide, 81944-08-3, (E)-3-Butylidene-4,5-dihydroisobenzofuran-1(3H)-one, trans-ligustilide, 1(3H)-Isobenzofuranone, 3-butylidene-4,5-dihydro-, (E)-, (3E)-3-butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one, (3E)-3-butylidene-4,5-dihydro-2-benzofuran-1-one, SCHEMBL4087024, IQVQXVFMNOFTMU-DHZHZOJOSA-N, AKOS032948223, (e)-3-butylidene-4,5-dihydrophthalide, trans-3-Butylidene-4,5-dihydrophthalide, 3-Butylidene-4,5-dihydrophthalide, 8CI, DA-69165, 3-Butylidene-4,5-dihydro-1(3H)-isobenzofuranone, 9CI, 1(3H)-Isobenzofuranone, 3-butylidene-4,5-dihydro-, (3E)- |
|---|---|
| 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=C/OC=O)C=C/5CCC=C6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Isobenzofurans |
| Description | Constituent of Angelica subspecies Ligustilide is found in wild celery, lovage, and herbs and spices. |
| 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 |
| Iupac Name | (3E)-3-butylidene-4,5-dihydro-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Class | Isobenzofurans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| 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-DHZHZOJOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4166666666666667 |
| Logs | -3.482 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.032 |
| Synonyms | (E)-Ligustilide, 3-Butylidene-4,5-dihydro-1(3H)-isobenzofuranone, 9CI, 3-Butylidene-4,5-dihydrophthalide, 8CI, (e)-Ligustilide, 3-Butylidene-4,5-dihydro-1(3H)-isobenzofuranone, 9ci, 3-Butylidene-4,5-dihydrophthalide, 8ci, Z-Ligustilide, Ligustilide, (e)-isomer, Ligustilide, (Z)-isomer, Ligustilide, e-ligustilide, trans-ligustilide |
| Esol Class | Soluble |
| Functional Groups | C/C=C1/OC(=O)C2=C1CCC=C2 |
| Compound Name | (E)-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 Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Angelica Glauca (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1336119 - 9. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Cymbopogon Citratus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1328289 - 13. Outgoing r'ship
FOUND_INto/from Levisticum Officinale (Plant) Rel Props:Source_db:fooddb_chem_all - 14. Outgoing r'ship
FOUND_INto/from Ligusticum Chuanxiong (Plant) Rel Props:Source_db:npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Ligusticum Jeholense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Ligusticum Tenuissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all