Summary

IMPPAT Phytochemical identifier: IMPHY014144

Phytochemical name: 8-Hydroxy-6,10-dimethyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl 2-((acetyloxy)methyl)-2-butenoate

Synonymous chemical names:
eupatofolin

External chemical identifiers:
CID:6477001

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Chemical structure information

SMILES:
C/C=C(/C(=O)OC1C/C(=CC(O)C/C(=CC2C1C(=C)C(=O)O2)/C)/C)COC(=O)C

InChI:
InChI=1S/C22H28O7/c1-6-16(11-27-15(5)23)22(26)29-19-10-13(3)8-17(24)7-12(2)9-18-20(19)14(4)21(25)28-18/h6,8-9,17-20,24H,4,7,10-11H2,1-3,5H3/b12-9-,13-8-,16-6+

InChIKey:
WTROTTYFRJDSKY-UITBJEMISA-N

DeepSMILES:
C/C=C/C=O)OCC/C=CCO)C/C=CCC%10C=C)C=O)O5))))))/C)))))/C))))))COC=O)C

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

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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: 2.937

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Chemical structure download