Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011499

Phytochemical name: Deoxyvasicinone

Synonymous chemical names:
deoxyvasicinone, Deoxyvasicinone, deoxyvascinone

External chemical identifiers:
CID:CID_68261, ChEMBL:CHEMBL456881, ChEBI:CHEBI:4435, ZINC:ZINC000000226366, SureChEMBL:SCHEMBL864139, MolPort-000-489-741

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Chemical structure information

SMILES:
O=c1c2ccccc2nc2n1CCC2

InChI:
InChI=1S/C11H10N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5H,3,6-7H2

InChIKey:
VARHXCYGZKSOOO-UHFFFAOYSA-N

DeepSMILES:
O=ccccccc6ncn%10CCC5

Functional groups:
c=O, cnc, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2nc2n1CCC2

Scaffold Graph/Node level:
OC1C2CCCCC2NC2CCCN21

Scaffold Graph level:
CC1C2CCCCC2CC2CCCC21

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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: -1.184

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Chemical structure download