Summary

IMPPAT Phytochemical identifier: IMPHY014677

Phytochemical name: 4H-3,1-Benzoxazin-4-one, 2-(4-(4-hydroxyphenyl)-1,3-butadienyl)-

Synonymous chemical names:
avenalumin iii

External chemical identifiers:
CID:135764904, ChEBI:168448

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Chemical structure information

SMILES:
Oc1ccc(cc1)/C=C/C=C/c1nc2ccccc2c(=O)o1

InChI:
InChI=1S/C18H13NO3/c20-14-11-9-13(10-12-14)5-1-4-8-17-19-16-7-3-2-6-15(16)18(21)22-17/h1-12,20H/b5-1+,8-4+

InChIKey:
ASJBOIQMTVOWBG-LZSLGQGWSA-N

DeepSMILES:
Occcccc6))/C=C/C=C/cncccccc6c=O)o%10

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

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Molecular scaffolds

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

Scaffold Graph/Node level:
OC1OC(CCCCC2CCCCC2)NC2CCCCC21

Scaffold Graph level:
CC1CC(CCCCC2CCCCC2)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-Likeness score: 0.174

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Chemical structure download