Summary

IMPPAT Phytochemical identifier: IMPHY000678

Phytochemical name: Rapanone

Synonymous chemical names:
rapanone, rapanone(2,5-dihydroxy-6-tridecyl 1,4-benzoquinone)

External chemical identifiers:
CID:100659, ChEMBL:CHEMBL462801, ChEBI:8779, ZINC:ZINC000038143715, FDASRS:SH52PPU72X, SureChEMBL:SCHEMBL2311835, MolPort-000-165-324

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Chemical structure information

SMILES:
CCCCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O

InChI:
InChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(22)16(20)14-17(21)19(15)23/h14,20,23H,2-13H2,1H3

InChIKey:
AMKNOBHCKRZHIO-UHFFFAOYSA-N

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

Functional groups:
CC1=C(O)C(=O)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: 1.44

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Chemical structure download