Summary

IMPPAT Phytochemical identifier: IMPHY000167

Phytochemical name: Squamoxinone

Synonymous chemical names:
(2,4-cis and trans)-squamoxinone, 2,4-(cis and trans)-squamoxinone

External chemical identifiers:
CID:10531987, ChEMBL:CHEMBL445079, ChEBI:170875

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Chemical structure information

SMILES:
CCCCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCC[C@H](CCCCCC[C@@H]1CC(C(=O)O1)CC(=O)C)O)O)O

InChI:
InChI=1S/C37H68O7/c1-3-4-5-6-7-8-9-10-11-18-23-33(40)35-25-26-36(44-35)34(41)24-19-14-16-21-31(39)20-15-12-13-17-22-32-28-30(27-29(2)38)37(42)43-32/h30-36,39-41H,3-28H2,1-2H3/t30?,31-,32+,33+,34+,35+,36+/m0/s1

InChIKey:
JQYLOYZQPAYVNC-HNTZCAITSA-N

DeepSMILES:
CCCCCCCCCCCC[C@H][C@H]CC[C@@H]O5)[C@@H]CCCCC[C@H]CCCCCC[C@@H]CCC=O)O5))CC=O)C))))))))))))O)))))))O))))))O

Functional groups:
CC(=O)OC, CC(C)=O, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC(CCCCCCCCCCCCCC2CCCO2)O1

Scaffold Graph/Node level:
OC1CCC(CCCCCCCCCCCCCC2CCCO2)O1

Scaffold Graph level:
CC1CCC(CCCCCCCCCCCCCC2CCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohols

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Linear polyketides

NP Classifier Class: Acetogenins

NP-Likeness score: 1.505

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Chemical structure download