Summary

IMPPAT Phytochemical identifier: IMPHY010768

Phytochemical name: Muricatin VII

Synonymous chemical names:
muricatin vii

Chemical structure information

SMILES:
CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H]([C@H](O[C@H]3[C@H](O1)O[C@H](C)[C@H]([C@@H]3O)O)O[C@H](C)[C@H]2O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)[C@H](CC)C)O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@H]1O)O)OC(=O)[C@@H]([C@H](O)C)C

InChI:
InChI=1S/C50H86O21/c1-10-12-18-21-31-22-19-16-14-13-15-17-20-23-32(52)66-41-34(54)28(7)62-50(70-42-35(55)33(53)27(6)61-48(42)65-31)44(41)71-49-43(68-45(59)24(3)11-2)38(58)40(30(9)64-49)69-47-37(57)36(56)39(29(8)63-47)67-46(60)25(4)26(5)51/h24-31,33-44,47-51,53-58H,10-23H2,1-9H3/t24-,25+,26+,27+,28+,29+,30-,31+,33+,34+,35-,36+,37+,38+,39-,40-,41-,42+,43+,44+,47-,48-,49-,50-/m0/s1

InChIKey:
BVIYSIYTWCXMGJ-SUQGKVJTSA-N

DeepSMILES:
CCCCC[C@@H]CCCCCCCCCC=O)O[C@@H][C@H][C@H]O[C@H][C@H]O%19)O[C@H]C)[C@H][C@@H]6O))O)))))))O[C@H]C)[C@H]6O)))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6OC=O)[C@H]CC))C)))))O))O[C@@H]O[C@H]C)[C@@H][C@@H][C@H]6O))O))OC=O)[C@@H][C@H]O)C))C

Functional groups:
CC(=O)OC, CO, COC(C)=O, CO[C@@H](C)OC, CO[C@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCCCCCCCOC2OCCCC2OC2OCCC(O1)C2OC1CCC(OC2CCCCO2)CO1

Scaffold Graph/Node level:
OC1CCCCCCCCCCOC2OCCCC2OC2OCCC(O1)C2OC1CCC(OC2CCCCO2)CO1

Scaffold Graph level:
CC1CCCCCCCCCCCC2CCCCC2CC2CCCC(C1)C2CC1CCC(CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Resin glycosides

NP-Likeness score: 1.602

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Chemical structure download