Summary

IMPPAT Phytochemical identifier: IMPHY008042

Phytochemical name: Isoiridomyrmecin

Synonymous chemical names:
iridolactone, iridomyrmecin/isoiridomyrmecin, isoiridomyrmecin

External chemical identifiers:
CID:120743

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Chemical structure information

SMILES:
C[C@@H]1CC[C@@H]2[C@H]1COC(=O)[C@H]2C

InChI:
InChI=1S/C10H16O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h6-9H,3-5H2,1-2H3/t6-,7+,8+,9+/m1/s1

InChIKey:
LYEFRAMOOLOUKA-XGEHTFHBSA-N

DeepSMILES:
C[C@@H]CC[C@@H][C@H]5COC=O)[C@H]6C

Functional groups:
COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCC2CO1

Scaffold Graph/Node level:
OC1CC2CCCC2CO1

Scaffold Graph level:
CC1CCC2CCCC2C1

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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: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.413

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Chemical structure download