Summary
IMPPAT Phytochemical identifier: IMPHY007127
Phytochemical name: Deoxyvasicinone
Synonymous chemical names:deoxyvascinone, deoxyvasicinone
External chemical identifiers:CID:68261, ChEMBL:CHEMBL456881, ChEBI:4435, ZINC:ZINC000000226366, SureChEMBL:SCHEMBL864139, MolPort-000-489-741
Chemical structure information
SMILES:
O=c1c2ccccc2nc2n1CCC2InChI:
InChI=1S/C11H10N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5H,3,6-7H2InChIKey:
VARHXCYGZKSOOO-UHFFFAOYSA-NDeepSMILES:
O=ccccccc6ncn%10CCC5Functional groups:
c=O, cn(c)C, cnc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1c2ccccc2nc2n1CCC2Scaffold Graph/Node level:
OC1C2CCCCC2NC2CCCN21Scaffold Graph level:
CC1C2CCCCC2CC2CCCC21
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organoheterocyclic compoundsClassyFire 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
Chemical structure download