Summary

IMPPAT Phytochemical identifier: IMPHY004491

Phytochemical name: Indirubin

Synonymous chemical names:
couroupitine b, indirubin

External chemical identifiers:
CID:5359405

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Chemical structure information

SMILES:
O=C1/C(=C/2C(=O)Nc3c2cccc3)/Nc2c1cccc2

InChI:
InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13+

InChIKey:
CRDNMYFJWFXOCH-BUHFOSPRSA-N

DeepSMILES:
O=C/C=CC=O)Ncc5cccc6)))))))))/Ncc5cccc6

Functional groups:
O=C1Ncc/C1=C1NccC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Nc2ccccc2C1=C1Nc2ccccc2C1=O

Scaffold Graph/Node level:
OC1NC2CCCCC2C1C1NC2CCCCC2C1O

Scaffold Graph level:
CC1CC2CCCCC2C1C1CC2CCCCC2C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Indolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple indole alkaloids

NP-Likeness score: 0.466

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Chemical structure download