Summary

IMPPAT Phytochemical identifier: IMPHY016040

Phytochemical name: (E)-Ligustilide

Synonymous chemical names:
e-ligustilide, trans-ligustilide

External chemical identifiers:
CID:5877292, ZINC:ZINC000013380510, SureChEMBL:SCHEMBL4087024

---

Chemical structure information

SMILES:
CCC/C=C1/OC(=O)C2=C1CCC=C2

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+

InChIKey:
IQVQXVFMNOFTMU-DHZHZOJOSA-N

DeepSMILES:
CCC/C=C/OC=O)C=C/5CCC=C6

Functional groups:
C/C=C1/OC(=O)C2=C1CCC=C2

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1OC(=O)C2=C1CCC=C2

Scaffold Graph/Node level:
CC1OC(O)C2CCCCC12

Scaffold Graph level:
CC1CC(C)C2CCCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isobenzofurans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: Phthalide derivatives

NP-Likeness score: 3.202

---

Chemical structure download