Summary

IMPPAT Phytochemical identifier: IMPHY014813

Phytochemical name: Bullatanocin

Synonymous chemical names:
annonin iv

External chemical identifiers:
CID:180483

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Chemical structure information

SMILES:
CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@@H](CCC([C@@H]1CCC(O1)CCCCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O

InChI:
InChI=1S/C37H66O8/c1-3-4-5-6-7-8-12-15-18-31(39)35-23-24-36(45-35)33(41)21-20-32(40)34-22-19-30(44-34)17-14-11-9-10-13-16-29(38)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3/t27-,29+,30?,31-,32?,33+,34-,35+,36+/m0/s1

InChIKey:
HKMBLJVHVBJAIH-AWBVYYHPSA-N

DeepSMILES:
CCCCCCCCCC[C@@H][C@H]CC[C@@H]O5)[C@@H]CCC[C@@H]CCCO5)CCCCCCC[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=C1CCCCCCCCCC1CCC(CCCCC2CCCO2)O1

Scaffold Graph/Node level:
OC1OCCC1CCCCCCCCCC1CCC(CCCCC2CCCO2)O1

Scaffold Graph level:
CC1CCCC1CCCCCCCCCC1CCC(CCCCC2CCCC2)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: 1.97

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Chemical structure download