Summary

IMPPAT Phytochemical identifier: IMPHY003065

Phytochemical name: Formamide, N-(6-(2-hydroxy-3,4-dimethoxyphenyl)naphtho(2,3-d)-1,3-dioxol-5-yl)-N-methyl-

Synonymous chemical names:
arnottianamide

External chemical identifiers:
CID:3085181, ZINC:ZINC000004716569

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Chemical structure information

SMILES:
O=CN(c1c(ccc2c1cc1OCOc1c2)c1ccc(c(c1O)OC)OC)C

InChI:
InChI=1S/C21H19NO6/c1-22(10-23)19-13(14-6-7-16(25-2)21(26-3)20(14)24)5-4-12-8-17-18(9-15(12)19)28-11-27-17/h4-10,24H,11H2,1-3H3

InChIKey:
WWWKIQOQQGESSQ-UHFFFAOYSA-N

DeepSMILES:
O=CNcccccc6ccOCOc5c9)))))))))))cccccc6O))OC)))OC))))))))C

Functional groups:
c1cOCO1, cN(C)C=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2ccc3cc4c(cc3c2)OCO4)cc1

Scaffold Graph/Node level:
C1CCC(C2CCC3CC4OCOC4CC3C2)CC1

Scaffold Graph level:
C1CCC(C2CCC3CC4CCCC4CC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Benzophenanthridine alkaloids

ClassyFire Subclass: Secobenzophenanthridine alkaloids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.053

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Chemical structure download