Summary
IMPPAT Phytochemical identifier: IMPHY002376
Phytochemical name: Achillicin
Synonymous chemical names:achillicin
Chemical structure information
SMILES:CC(=O)O[C@H]1C[C@](C)(O)C2=CCC(=C2[C@@H]2[C@@H]1[C@H](C)C(=O)O2)CInChI:InChI=1S/C17H22O5/c1-8-5-6-11-13(8)15-14(9(2)16(19)22-15)12(21-10(3)18)7-17(11,4)20/h6,9,12,14-15,20H,5,7H2,1-4H3/t9-,12-,14+,15+,17-/m0/s1InChIKey:ZPTLTKQKVWFFNY-MMXDGPTGSA-N
DeepSMILES:CC=O)O[C@H]C[C@]C)O)C=CCC=C5[C@@H][C@@H]%10[C@H]C)C=O)O5))))))C
Functional groups:CC(=O)OC, CC1=C(C)C(C)=CC1, CO, COC(C)=O
Molecular scaffolds
Scaffold Graph/Node/Bond level:O=C1CC2CCCC3=CCC=C3C2O1
Scaffold Graph/Node level:OC1CC2CCCC3CCCC3C2O1
Scaffold Graph level:CC1CC2CCCC3CCCC3C2C1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compoundsClassyFire Class: Lactones
ClassyFire Subclass: Gamma butyrolactones
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Guaiane sesquiterpenoids
NP-Likeness score: 2.887
Chemical structure download