Summary

IMPPAT Phytochemical identifier: IMPHY013623

Phytochemical name: Isoapressin

Synonymous chemical names:
isoapressin

External chemical identifiers:
CID:101656880

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Chemical structure information

SMILES:
CC(=O)OC1(C)C(O)CC2C(C3C41OOC3(C=C4)C)OC(=O)C2=C

InChI:
InChI=1S/C17H20O7/c1-8-10-7-11(19)16(4,22-9(2)18)17-6-5-15(3,23-24-17)13(17)12(10)21-14(8)20/h5-6,10-13,19H,1,7H2,2-4H3

InChIKey:
GWCCKOPANXZXHK-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCC)CO)CCCCC7OOC5C=C6))C))))))OC=O)C5=C

Functional groups:
C=C1CCOC1=O, CC=CC, CO, COC(C)=O, COOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCCC13C=CC(OO1)C23

Scaffold Graph/Node level:
CC1C(O)OC2C1CCCC13CCC(OO1)C23

Scaffold Graph level:
CC1CC2C(CCCC34CCC(CC3)C24)C1C

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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: Guaiane sesquiterpenoids

NP-Likeness score: 3.219

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Chemical structure download