Summary

IMPPAT Phytochemical identifier: IMPHY013040

Phytochemical name: Obtucarbamate B

Synonymous chemical names:
obtucarbamates b

External chemical identifiers:
CID:11064442, ChEMBL:CHEMBL3966431, ZINC:ZINC000013438217, SureChEMBL:SCHEMBL7785858, MolPort-039-338-434

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Chemical structure information

SMILES:
COC(=O)Nc1cccc(c1C)NC(=O)OC

InChI:
InChI=1S/C11H14N2O4/c1-7-8(12-10(14)16-2)5-4-6-9(7)13-11(15)17-3/h4-6H,1-3H3,(H,12,14)(H,13,15)

InChIKey:
JNNLWOJZIPJIQG-UHFFFAOYSA-N

DeepSMILES:
COC=O)Ncccccc6C))NC=O)OC

Functional groups:
cNC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Phenylcarbamic acid esters

NP Classifier Biosynthetic pathway: Amino acids and Peptides

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids

NP-Likeness score: -0.965

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Chemical structure download