Summary

IMPPAT Phytochemical identifier: IMPHY012796

Phytochemical name: Irisquinone

Synonymous chemical names:
irisquinone

External chemical identifiers:
CID:5318483, ChEMBL:CHEMBL461167, ZINC:ZINC000008214419, FDASRS:GW0P1VS52W, SureChEMBL:SCHEMBL13246144

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Chemical structure information

SMILES:
CCCCCC/C=CCCCCCCCCCC1=CC(=O)C=C(C1=O)OC

InChI:
InChI=1S/C24H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(25)20-23(27-2)24(21)26/h8-9,19-20H,3-7,10-18H2,1-2H3/b9-8-

InChIKey:
YYCCUFKHCNSRIA-HJWRWDBZSA-N

DeepSMILES:
CCCCCC/C=CCCCCCCCCCC=CC=O)C=CC6=O))OC

Functional groups:
C/C=CC, COC1=CC(=O)C=C(C)C1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)C=C1

Scaffold Graph/Node level:
OC1CCC(O)CC1

Scaffold Graph level:
CC1CCC(C)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Aromatic polyketides

NP Classifier Class: Aromatic polyketides with side chains

NP-Likeness score: 1.615

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Chemical structure download