Summary

IMPPAT Phytochemical identifier: IMPHY013455

Phytochemical name: Bromelain

Synonymous chemical names:
bromelain

External chemical identifiers:
CID:44263865, ChEBI:53469

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)NC(=O)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O)NC(=O)C

InChI:
InChI=1S/C39H66N2O29/c1-9-19(48)24(53)29(58)38(62-9)69-32-18(41-11(3)46)34(59)63-15(6-44)31(32)68-35-17(40-10(2)45)23(52)30(14(5-43)65-35)67-39-33(70-37-27(56)20(49)12(47)7-60-37)26(55)22(51)16(66-39)8-61-36-28(57)25(54)21(50)13(4-42)64-36/h9,12-39,42-44,47-59H,4-8H2,1-3H3,(H,40,45)(H,41,46)/t9-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26-,27+,28-,29-,30+,31+,32+,33-,34?,35-,36-,37-,38-,39-/m0/s1

InChIKey:
UNMLVGNWZDHBRA-UFAVQCRNSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H][C@@H]CO))OC[C@@H][C@H]6O[C@@H]O[C@@H]C)[C@H][C@H][C@@H]6O))O))O)))))))NC=O)C))))O))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO[C@H]O[C@H]CO))[C@H][C@@H][C@@H]6O))O))O)))))))[C@H][C@@H][C@@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))O)))))))O))NC=O)C

Functional groups:
CC(=O)NC, 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:
C1CCC(OCC2CCC(OC3CCCCO3)C(OC3CCC(OC4COCCC4OC4CCCCO4)OC3)O2)OC1

Scaffold Graph/Node level:
C1CCC(OCC2CCC(OC3CCCCO3)C(OC3CCC(OC4COCCC4OC4CCCCO4)OC3)O2)OC1

Scaffold Graph level:
C1CCC(CCC2CCC(CC3CCCCC3)C(CC3CCC(CC4CCCCC4CC4CCCCC4)CC3)C2)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: Carbohydrates

NP Classifier Superclass: Saccharides

NP Classifier Class: Polysaccharides

NP-Likeness score: 1.323

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Chemical structure download