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)C

InChI:
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/s1

InChIKey:
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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCC3=CCC=C3C2O1

Scaffold Graph/Node level:
OC1CC2CCCC3CCCC3C2O1

Scaffold Graph level:
CC1CC2CCCC3CCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire 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

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Chemical structure download