Summary

IMPPAT Phytochemical identifier: IMPHY012732

Phytochemical name: Eupatolide

Synonymous chemical names:
eupatolide

External chemical identifiers:
CID:5281460, ChEMBL:CHEMBL485296, ChEBI:4935, ZINC:ZINC000004098092

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Chemical structure information

SMILES:
C/C/1=C[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](C/C(=C/CC1)/C)O

InChI:
InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13-,14-/m1/s1

InChIKey:
PDEJECFRCJOMEN-OURLZOILSA-N

DeepSMILES:
C/C=C[C@H]OC=O)C=C)[C@@H]5[C@@H]C/C=C/CC%13)))/C)))O

Functional groups:
C/C(C)=C/C, C/C=C(/C)C, C=C1CCOC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C=CCCC=CCCC12

Scaffold Graph/Node level:
CC1C(O)OC2CCCCCCCCC21

Scaffold Graph level:
CC1CC2CCCCCCCCC2C1C

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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: Germacrane sesquiterpenoids

NP-Likeness score: 3.387

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Chemical structure download