Summary

IMPPAT Phytochemical identifier: IMPHY007827

Phytochemical name: Dehydrocyanaropicrin

Synonymous chemical names:
dehydrocynaropicrin

External chemical identifiers:
CID:71437252, ChEBI:168970

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Chemical structure information

SMILES:
OCC(=C)C(=O)OC1CC(=C)C2C(C3C1C(=C)C(=O)O3)C(=C)C(=O)C2

InChI:
InChI=1S/C19H20O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12,14-17,20H,1-7H2

InChIKey:
MSTZNVVCBOEAGA-UHFFFAOYSA-N

DeepSMILES:
OCC=C)C=O)OCCC=C)CCCC7C=C)C=O)O5)))))C=C)C=O)C5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCC(=C)C1CC(=O)C(=C)C12

Scaffold Graph/Node level:
CC1CCC2C(C)C(O)OC2C2C(C)C(O)CC12

Scaffold Graph level:
CC1CC2C(CCC(C)C3CC(C)C(C)C32)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: 2.982

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Chemical structure download