Summary

IMPPAT Phytochemical identifier: IMPHY003550

Phytochemical name: Sequiterpene lactone 326

Synonymous chemical names:
mono-and sequiterpenes

External chemical identifiers:
CID:338659, ChEMBL:CHEMBL1998628, ChEBI:173202

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Chemical structure information

SMILES:
C=C1C(=O)OC2C1CC1(C)C(=O)CCC1(C(C2)C)O

InChI:
InChI=1S/C15H20O4/c1-8-6-11-10(9(2)13(17)19-11)7-14(3)12(16)4-5-15(8,14)18/h8,10-11,18H,2,4-7H2,1,3H3

InChIKey:
JPWMRQZYTCWJHW-UHFFFAOYSA-N

DeepSMILES:
C=CC=O)OCC5CCC)C=O)CCC5CC%10)C))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CCC3CCC(=O)C3CC12

Scaffold Graph/Node level:
CC1C(O)OC2CCC3CCC(O)C3CC21

Scaffold Graph level:
CC1CC2CCC3CCC(C)C3CC2C1C

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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: Pseudoguaiane sesquiterpenoids

NP-Likeness score: 3.098

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Chemical structure download