Summary

IMPPAT Phytochemical identifier: IMPHY006242

Phytochemical name: (2S)-3-(1H-indol-3-yl)-2-[[2-[(1R,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetyl]amino]propanoic acid

Synonymous chemical names:
n-cucurbinoyltryptophan, n-jasmonoyltryptophan

External chemical identifiers:
CID:6426817

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Chemical structure information

SMILES:
CC/C=C/C[C@@H]1[C@H](CCC1=O)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2

InChI:
InChI=1S/C23H28N2O4/c1-2-3-4-8-18-15(10-11-21(18)26)13-22(27)25-20(23(28)29)12-16-14-24-19-9-6-5-7-17(16)19/h3-7,9,14-15,18,20,24H,2,8,10-13H2,1H3,(H,25,27)(H,28,29)/b4-3+/t15-,18-,20+/m1/s1

InChIKey:
OUPQEYAUNCBPDQ-KERPWAHESA-N

DeepSMILES:
CC/C=C/C[C@@H][C@H]CCC5=O))))CC=O)N[C@H]C=O)O))Ccc[nH]cc5cccc6

Functional groups:
C/C=C/C, CC(=O)NC, CC(=O)O, CC(C)=O, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC(CC(=O)NCCc2c[nH]c3ccccc23)C1

Scaffold Graph/Node level:
OC1CCC(CC(O)NCCC2CNC3CCCCC23)C1

Scaffold Graph level:
CC(CCCC1CCC2CCCCC21)CC1CCC(C)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP-Likeness score: 0.895

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Chemical structure download