Summary

IMPPAT Phytochemical identifier: IMPHY007625

Phytochemical name: Atractylenolide II

Synonymous chemical names:
atractylenolide ii

External chemical identifiers:
CID:14448070, ChEMBL:CHEMBL485805, ZINC:ZINC000015207329, SureChEMBL:SCHEMBL19082785, MolPort-023-220-734

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Chemical structure information

SMILES:
C=C1CCC[C@]2([C@H]1CC1=C(C)C(=O)O[C@H]1C2)C

InChI:
InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h12-13H,1,4-8H2,2-3H3/t12-,13-,15+/m0/s1

InChIKey:
OQYBLUDOOFOBPO-KCQAQPDRSA-N

DeepSMILES:
C=CCCC[C@][C@H]6CC=CC)C=O)O[C@H]5C9))))))))C

Functional groups:
C=C(C)C, CC1=C(C)C(=O)OC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2CC3OC(=O)C=C3CC12

Scaffold Graph/Node level:
CC1CCCC2CC3OC(O)CC3CC12

Scaffold Graph level:
CC1CC2CC3CCCC(C)C3CC2C1

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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: 3.143

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Chemical structure download