Summary

IMPPAT Phytochemical identifier: IMPHY013183

Phytochemical name: Isoarnottianamide

Synonymous chemical names:
isoarnottianamide

External chemical identifiers:
CID:14189418, ZINC:ZINC000013372803

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Chemical structure information

SMILES:
O=CN(c1c(ccc2c1cc1OCOc1c2)c1cc(OC)c(cc1O)OC)C

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

InChIKey:
VAAALYZSWYRNHB-UHFFFAOYSA-N

DeepSMILES:
O=CNcccccc6ccOCOc5c9)))))))))))cccOC))ccc6O)))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 Classifier Superclass: Lignans

NP-Likeness score: 1.007

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Chemical structure download