Summary

IMPPAT Phytochemical identifier: IMPHY012340

Phytochemical name: Irisoquin

Synonymous chemical names:
irisoquin

External chemical identifiers:
CID:127797, ChEMBL:CHEMBL1975424, ZINC:ZINC000073258138

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)OC

InChI:
InChI=1S/C25H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(27)22(26)20-23(29-2)25(21)28/h20,27H,3-19H2,1-2H3

InChIKey:
VOJSRSKBOJBZEK-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCCC=CO)C=O)C=CC6=O))OC

Functional groups:
COC1=CC(=O)C(O)=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: Benzoquinones

NP-Likeness score: 1.285

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Chemical structure download