Summary

IMPPAT Phytochemical identifier: IMPHY010742

Phytochemical name: Muricatin VIII

Synonymous chemical names:
muricatin viii

Chemical structure information

SMILES:
CCCCC[C@@H]1CCCCCCCCCC(=O)O[C@H]2[C@H](O[C@@H]3[C@H]([C@H](O[C@H]4[C@H](O1)O[C@H](C)[C@H]([C@@H]4O)O)O[C@H](C)[C@H]3O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O[C@H](C)[C@H]([C@@H]2O)O

InChI:
InChI=1S/C40H70O18/c1-6-7-13-16-23-17-14-11-9-8-10-12-15-18-24(41)55-34-30(47)26(43)21(4)52-39(34)56-33-28(45)22(5)53-40(57-35-31(48)27(44)20(3)51-38(35)54-23)36(33)58-37-32(49)29(46)25(42)19(2)50-37/h19-23,25-40,42-49H,6-18H2,1-5H3/t19-,20+,21+,22+,23+,25-,26+,27+,28+,29+,30-,31-,32+,33-,34+,35+,36+,37-,38-,39-,40-/m0/s1

InChIKey:
PABJBITVWCLTSO-PSQNVYCFSA-N

DeepSMILES:
CCCCC[C@@H]CCCCCCCCCC=O)O[C@H][C@H]O[C@@H][C@H][C@H]O[C@H][C@H]O%22)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]6O))O))O)))))))))O[C@H]C)[C@H][C@@H]6O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCCCCCCCOC2OCCCC2OC2OCCC(OC3OCCCC3O1)C2OC1CCCCO1

Scaffold Graph/Node level:
OC1CCCCCCCCCCOC2OCCCC2OC2OCCC(OC3OCCCC3O1)C2OC1CCCCO1

Scaffold Graph level:
CC1CCCCCCCCCCCC2CCCCC2CC2CCCC(CC3CCCCC3C1)C2CC1CCCCC1

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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: 1.357

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Chemical structure download