Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001248

Phytochemical name: Dictamnine

Synonymous chemical names:
dictamnine, dictamine

External chemical identifiers:
CID:CID_68085, ChEMBL:CHEMBL22533, ChEBI:CHEBI:4512, ZINC:ZINC000000265517, FDASRS:HQZ3798D0A, SureChEMBL:SCHEMBL1760700, MolPort-003-665-620

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Chemical structure information

SMILES:
COc1c2ccccc2nc2c1cco2

InChI:
InChI=1S/C12H9NO2/c1-14-11-8-4-2-3-5-10(8)13-12-9(11)6-7-15-12/h2-7H,1H3

InChIKey:
WIONIXOBNMDJFJ-UHFFFAOYSA-N

DeepSMILES:
COccccccc6ncc%10cco5

Functional groups:
cOC, cnc, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2nc3occc3cc2c1

Scaffold Graph/Node level:
C1CCC2NC3OCCC3CC2C1

Scaffold Graph level:
C1CCC2CC3CCCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Furanoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids, Anthranilic acid alkaloids

NP Classifier Class: Quinoline alkaloids

NP-Likeness score: 0.66

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Chemical structure download