Summary

IMPPAT Phytochemical identifier: IMPHY012437

Phytochemical name: alpha-Liriodenolide

Synonymous chemical names:
liriodenolide, alpha, α-liriodenolide

External chemical identifiers:
CID:185837, ZINC:ZINC000005767297

---

Chemical structure information

SMILES:
CC(=O)O[C@@H]1C[C@@]2(C)[C@H](O)CC=C([C@@H]2[C@@H]2[C@@H]1C(=C)C(=O)O2)C

InChI:
InChI=1S/C17H22O5/c1-8-5-6-12(19)17(4)7-11(21-10(3)18)13-9(2)16(20)22-15(13)14(8)17/h5,11-15,19H,2,6-7H2,1,3-4H3/t11-,12-,13-,14-,15+,17+/m1/s1

InChIKey:
AKSKHQQIZQNYLX-MMCSFCSJSA-N

DeepSMILES:
CC=O)O[C@@H]C[C@@]C)[C@H]O)CC=C[C@@H]6[C@@H][C@@H]%10C=C)C=O)O5))))))C

Functional groups:
C=C1CCOC1=O, CC(=O)OC, CC=C(C)C, CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCC1CCC=CC12

Scaffold Graph/Node level:
CC1C(O)OC2C3CCCCC3CCC12

Scaffold Graph level:
CC1CC2C3CCCCC3CCC2C1C

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Eudesmane sesquiterpenoids

NP-Likeness score: 3.712

---

Chemical structure download