Summary

IMPPAT Phytochemical identifier: IMPHY007675

Phytochemical name: 2,5-Dihydroxy-3-methyl-6-nonylcyclohexa-2,5-diene-1,4-dione

Synonymous chemical names:
bhogatin

External chemical identifiers:
CID:290489, ZINC:ZINC000001564774

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Chemical structure information

SMILES:
CCCCCCCCCC1=C(O)C(=O)C(=C(C1=O)O)C

InChI:
InChI=1S/C16H24O4/c1-3-4-5-6-7-8-9-10-12-15(19)13(17)11(2)14(18)16(12)20/h17,20H,3-10H2,1-2H3

InChIKey:
STCQCMDMLGSSTG-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCC=CO)C=O)C=CC6=O))O))C

Functional groups:
CC1=C(O)C(=O)C(C)=C(O)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: 1.484

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Chemical structure download