Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007538

Phytochemical name: Indolo[2,1-b]quinazoline-6,12-dione

Synonymous chemical names:
couroupitine a, tryptanthrin, indolo[2,1-b]quinazoline-6,12-dione, Tryptanthrin

External chemical identifiers:
CID:CID_73549, ChEMBL:CHEMBL306946, ChEBI:CHEBI:9768, ZINC:ZINC000000033299, FDASRS:4Y6E3F2U66, SureChEMBL:SCHEMBL2426211, MolPort-002-516-459

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Chemical structure information

SMILES:
O=C1c2nc3ccccc3c(=O)n2-c2c1cccc2

InChI:
InChI=1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H

InChIKey:
VQQVWGVXDIPORV-UHFFFAOYSA-N

DeepSMILES:
O=Ccncccccc6c=O)n%10-cc%13cccc6

Functional groups:
cC(=O)c, cnc, c=O, c-n(c)c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2-n2c1nc1ccccc1c2=O

Scaffold Graph/Node level:
OC1C2CCCCC2N2C(O)C3CCCCC3NC12

Scaffold Graph level:
CC1C2CCCCC2C2C(C)C3CCCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Diazanaphthalenes

ClassyFire Subclass: Benzodiazines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Quinazoline alkaloids

NP-Likeness score: 0.032

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Chemical structure download