Summary

IMPPAT Phytochemical identifier: IMPHY000540

Phytochemical name: Indobinine

Synonymous chemical names:
indobinine

Chemical structure information

SMILES:
O=C(OC1CCCCC1)CCc1c[nH]c2c1cccc2

InChI:
InChI=1S/C17H21NO2/c19-17(20-14-6-2-1-3-7-14)11-10-13-12-18-16-9-5-4-8-15(13)16/h4-5,8-9,12,14,18H,1-3,6-7,10-11H2

InChIKey:
WRQDMKSMJOELTQ-UHFFFAOYSA-N

DeepSMILES:
O=COCCCCCC6)))))))CCcc[nH]cc5cccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCc1c[nH]c2ccccc12)OC1CCCCC1

Scaffold Graph/Node level:
OC(CCC1CNC2CCCCC12)OC1CCCCC1

Scaffold Graph level:
CC(CCC1CCC2CCCCC21)CC1CCCCC1

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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-Likeness score: 0.164

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Chemical structure download