Summary

IMPPAT Phytochemical identifier: IMPHY011592

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

Synonymous chemical names:
annonin vi, annonin-vi, bullatacin, rolliniastatin 2

External chemical identifiers:
CID:11124994, ChEMBL:CHEMBL281475, ChEBI:68972, ZINC:ZINC000043279017, SureChEMBL:SCHEMBL11961388

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Chemical structure information

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

InChI:
InChI=1S/C37H66O7/c1-3-4-5-6-7-11-14-17-20-31(39)33-22-24-35(43-33)36-25-23-34(44-36)32(40)21-18-15-12-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31-,32+,33+,34+,35+,36+/m0/s1

InChIKey:
MBABCNBNDNGODA-LUVUIASKSA-N

DeepSMILES:
CCCCCCCCCC[C@@H][C@H]CC[C@@H]O5)[C@H]CC[C@@H]O5)[C@@H]CCCCCCCCCC[C@H]CC=C[C@@H]OC5=O)))C)))))O))))))))))))O))))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC=C1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1

Scaffold Graph/Node level:
OC1OCCC1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1

Scaffold Graph level:
CC1CCCC1CCCCCCCCCCCCCC1CCC(C2CCCC2)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: 1.824

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Chemical structure download