Summary

IMPPAT Phytochemical identifier: IMPHY008134

Phytochemical name: Arborine

Synonymous chemical names:
2-benzyl-methyl-quinazon-4-one(arborine/glycosine), arborine, glycosine

External chemical identifiers:
CID:63123, ChEMBL:CHEMBL448122, ChEBI:2803, ZINC:ZINC000000900143, FDASRS:D5JUH3HNWF, SureChEMBL:SCHEMBL1150473, MolPort-035-688-120

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Chemical structure information

SMILES:
O=c1nc(Cc2ccccc2)n(c2c1cccc2)C

InChI:
InChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(19)17-15(18)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3

InChIKey:
XVPZRKIQCKKYNE-UHFFFAOYSA-N

DeepSMILES:
O=cncCcccccc6)))))))ncc6cccc6))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1nc(Cc2ccccc2)[nH]c2ccccc12

Scaffold Graph/Node level:
OC1NC(CC2CCCCC2)NC2CCCCC12

Scaffold Graph level:
CC1CC(CC2CCCCC2)CC2CCCCC12

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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: -0.691

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Chemical structure download