Summary

IMPPAT Phytochemical identifier: IMPHY001983

Phytochemical name: Maculosin

Synonymous chemical names:
cyclol-pro-l-tyr

External chemical identifiers:
CID:119404, ChEMBL:CHEMBL359788, ChEBI:6631, ZINC:ZINC000001629943, SureChEMBL:SCHEMBL12035399, MolPort-003-940-854

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Chemical structure information

SMILES:
O=C1N[C@@H](Cc2ccc(cc2)O)C(=O)N2[C@H]1CCC2

InChI:
InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)/t11-,12-/m0/s1

InChIKey:
LSGOTAXPWMCUCK-RYUDHWBXSA-N

DeepSMILES:
O=CN[C@@H]Ccccccc6))O))))))C=O)N[C@H]6CCC5

Functional groups:
CN(C)C(C)=O, CNC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1NC(Cc2ccccc2)C(=O)N2CCCC12

Scaffold Graph/Node level:
OC1NC(CC2CCCCC2)C(O)N2CCCC12

Scaffold Graph level:
CC1CC(CC2CCCCC2)C(C)C2CCCC12

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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 Classifier Biosynthetic pathway: Amino acids and Peptides

NP Classifier Superclass: Small peptides

NP Classifier Class: Dipeptides

NP-Likeness score: 1.017

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Chemical structure download