Summary

IMPPAT Phytochemical identifier: IMPHY006240

Phytochemical name: Arnebifuranone

Synonymous chemical names:
arnebifuranone

External chemical identifiers:
CID:6438590

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Chemical structure information

SMILES:
COC1=C(OC)C(=O)C=C(C1=O)C/C(=CCCc1cocc1)/C

InChI:
InChI=1S/C18H20O5/c1-12(5-4-6-13-7-8-23-11-13)9-14-10-15(19)17(21-2)18(22-3)16(14)20/h5,7-8,10-11H,4,6,9H2,1-3H3/b12-5-

InChIKey:
AROFVSZVAKNDAP-XGICHPGQSA-N

DeepSMILES:
COC=COC))C=O)C=CC6=O))C/C=CCCccocc5))))))))/C

Functional groups:
C/C=C(C)C, COC1=C(OC)C(=O)C(C)=CC1=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)C(CC=CCCc2ccoc2)=C1

Scaffold Graph/Node level:
OC1CCC(O)C(CCCCCC2CCOC2)C1

Scaffold Graph level:
CC1CCC(C)C(CCCCCC2CCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Quinone and hydroquinone lipids

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 2.446

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Chemical structure download