Summary

IMPPAT Phytochemical identifier: IMPHY004293

Phytochemical name: 9-Oxoannoreticuin

Synonymous chemical names:
annoreticuin-9-one

External chemical identifiers:
CID:10054216, ChEMBL:CHEMBL503350, ZINC:ZINC000042806047

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Chemical structure information

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

InChI:
InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33-23-24-34(42-33)32(39)22-15-12-13-18-29(36)19-16-17-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,30-34,37-39H,3-24,26H2,1-2H3/t27-,30+,31+,32+,33+,34+/m0/s1

InChIKey:
QCICHLFBIUXRKT-DOXWYWRGSA-N

DeepSMILES:
CCCCCCCCCCCC[C@H][C@H]CC[C@@H]O5)[C@@H]CCCCCC=O)CCCC[C@H]CC=C[C@@H]OC5=O)))C)))))O))))))))))))O))))))O

Functional groups:
CC(C)=O, CC1=CCOC1=O, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCCCCCC1=CCOC1=O)CCCCCCC1CCCO1

Scaffold Graph/Node level:
OC(CCCCCCC1CCCO1)CCCCCCC1CCOC1O

Scaffold Graph level:
CC(CCCCCCC1CCCC1)CCCCCCC1CCCC1C

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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: 1.887

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Chemical structure download