Summary

IMPPAT Phytochemical identifier: IMPHY014130

Phytochemical name: 4H-3,1-Benzoxazin-4-one, 2-(2-(3-methoxyphenyl)ethenyl)-

Synonymous chemical names:
avenalumin ii

External chemical identifiers:
CID:6440605, ChEBI:173978

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Chemical structure information

SMILES:
COc1cccc(c1)/C=C/c1nc2ccccc2c(=O)o1

InChI:
InChI=1S/C17H13NO3/c1-20-13-6-4-5-12(11-13)9-10-16-18-15-8-3-2-7-14(15)17(19)21-16/h2-11H,1H3/b10-9+

InChIKey:
NODJLUIXDICTEH-MDZDMXLPSA-N

DeepSMILES:
COcccccc6)/C=C/cncccccc6c=O)o%10

Functional groups:
c/C=C/c, c=O, cOC, cnc, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc(C=Cc2ccccc2)nc2ccccc12

Scaffold Graph/Node level:
OC1OC(CCC2CCCCC2)NC2CCCCC21

Scaffold Graph level:
CC1CC(CCC2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzoxazines

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Isocoumarins

NP-Likeness score: -0.377

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Chemical structure download