Summary

IMPPAT Phytochemical identifier: IMPHY012465

Phytochemical name: Obtucarbamate A

Synonymous chemical names:
obtucarbamates a

External chemical identifiers:
CID:235307, ChEMBL:CHEMBL1872292, ZINC:ZINC000000188136, SureChEMBL:SCHEMBL716888, MolPort-001-837-196

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Chemical structure information

SMILES:
COC(=O)Nc1ccc(c(c1)NC(=O)OC)C

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

InChIKey:
CNPWIVIIZHULCN-UHFFFAOYSA-N

DeepSMILES:
COC=O)Ncccccc6)NC=O)OC)))))C

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: -1.488

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Chemical structure download