Summary

IMPPAT Phytochemical identifier: IMPHY002406

Phytochemical name: Indobine

Synonymous chemical names:
indobine

Chemical structure information

SMILES:
O=C(CCc1c[nH]c2c1cccc2)OCc1ccccc1

InChI:
InChI=1S/C18H17NO2/c20-18(21-13-14-6-2-1-3-7-14)11-10-15-12-19-17-9-5-4-8-16(15)17/h1-9,12,19H,10-11,13H2

InChIKey:
FLEDMTNAZUAUSS-UHFFFAOYSA-N

DeepSMILES:
O=CCCcc[nH]cc5cccc6)))))))))))OCcccccc6

Functional groups:
COC(C)=O, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCc1c[nH]c2ccccc12)OCc1ccccc1

Scaffold Graph/Node level:
OC(CCC1CNC2CCCCC12)OCC1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Indolyl carboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple indole alkaloids

NP-Likeness score: -0.184

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Chemical structure download