Summary

IMPPAT Phytochemical identifier: IMPHY004050

Phytochemical name: (2S)-2-methyl-4-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]tridecyl]-2H-furan-5-one

Synonymous chemical names:
annonacin a, annonacin-a

External chemical identifiers:
CID:393471, ChEMBL:CHEMBL1992986, ZINC:ZINC000073417810

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Chemical structure information

SMILES:
CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CCCC[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O

InChI:
InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31-,32+,33+,34+/m0/s1

InChIKey:
XNODZYPOIPVPRF-ZDTLKTIVSA-N

DeepSMILES:
CCCCCCCCCCCC[C@@H][C@H]CC[C@@H]O5)[C@@H]CCCC[C@@H]CCCCC[C@H]CC=C[C@@H]OC5=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=C1CCCCCCCCCCCCCC1CCCO1

Scaffold Graph/Node level:
OC1OCCC1CCCCCCCCCCCCCC1CCCO1

Scaffold Graph level:
CC1CCCC1CCCCCCCCCCCCCC1CCCC1

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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: 1.811

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Chemical structure download