Summary

IMPPAT Phytochemical identifier: IMPHY002991

Phytochemical name: Acetogenins

Synonymous chemical names:
acetogenins

External chemical identifiers:
CID:393472, ChEMBL:CHEMBL381502

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Chemical structure information

SMILES:
CCCCCCC(C(CCC(C1CCC(O1)CCCCC(CC1=CC(OC1=O)C)O)O)O)O

InChI:
InChI=1S/C26H46O7/c1-3-4-5-6-11-22(28)23(29)13-14-24(30)25-15-12-21(33-25)10-8-7-9-20(27)17-19-16-18(2)32-26(19)31/h16,18,20-25,27-30H,3-15,17H2,1-2H3

InChIKey:
CTUPPWQYDNGORK-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCCCCCCO5)CCCCCCC=CCOC5=O)))C)))))O))))))))))O))))O))O

Functional groups:
CC1=CCOC1=O, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC=C1CCCCCCC1CCCO1

Scaffold Graph/Node level:
OC1OCCC1CCCCCCC1CCCO1

Scaffold Graph level:
CC1CCCC1CCCCCCC1CCCC1

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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: 2.805

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Chemical structure download