Summary

IMPPAT Phytochemical identifier: IMPHY007690

Phytochemical name: Aurantiamide benzoate

Synonymous chemical names:
aurantiamide benzoate

External chemical identifiers:
CID:102153907, ZINC:ZINC000013374328

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Chemical structure information

SMILES:
O=C([C@@H](NC(=O)c1ccccc1)Cc1ccccc1)N[C@@H](Cc1ccccc1)COC(=O)c1ccccc1

InChI:
InChI=1S/C32H30N2O4/c35-30(26-17-9-3-10-18-26)34-29(22-25-15-7-2-8-16-25)31(36)33-28(21-24-13-5-1-6-14-24)23-38-32(37)27-19-11-4-12-20-27/h1-20,28-29H,21-23H2,(H,33,36)(H,34,35)/t28-,29-/m0/s1

InChIKey:
WJJGUIYRXBJSMQ-VMPREFPWSA-N

DeepSMILES:
O=C[C@@H]NC=O)cccccc6))))))))Ccccccc6))))))))N[C@@H]Ccccccc6)))))))COC=O)cccccc6

Functional groups:
CNC(C)=O, cC(=O)NC, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(NC(Cc1ccccc1)C(=O)NC(COC(=O)c1ccccc1)Cc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(NC(CC1CCCCC1)C(O)NC(COC(O)C1CCCCC1)CC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCC(CC1CCCCC1)CC(C)C(CC1CCCCC1)CC(C)C1CCCCC1)C1CCCCC1

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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: -0.162

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Chemical structure download