Summary

IMPPAT Phytochemical identifier: IMPHY010751

Phytochemical name: Muricatin II

Synonymous chemical names:
muricatin ii

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(C)C

InChI:
InChI=1S/C49H84O20/c1-10-12-18-21-30-22-19-16-14-13-15-17-20-23-31(50)64-40-33(52)27(7)60-49(68-41-34(53)32(51)26(6)59-47(41)63-30)43(40)69-48-42(66-45(58)25(5)11-2)37(56)39(29(9)62-48)67-46-36(55)35(54)38(28(8)61-46)65-44(57)24(3)4/h24-30,32-43,46-49,51-56H,10-23H2,1-9H3/t25-,26+,27+,28+,29-,30+,32+,33+,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,46-,47-,48-,49-/m0/s1

InChIKey:
YXRHLMJHOAIZRL-UMGYNDGCSA-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)CC)C

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(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: 1.532

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Chemical structure download