Summary

IMPPAT Phytochemical identifier: IMPHY007766

Phytochemical name: Chelilutine

Synonymous chemical names:
chelilutine

External chemical identifiers:
CID:443720, ChEBI:31390, ZINC:ZINC000001532499

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Chemical structure information

SMILES:
COc1cc(OC)c(c2c1c1ccc3c(c1[n+](c2)C)cc1c(c3)OCO1)OC

InChI:
InChI=1S/C22H20NO5/c1-23-10-15-20(18(24-2)9-19(25-3)22(15)26-4)13-6-5-12-7-16-17(28-11-27-16)8-14(12)21(13)23/h5-10H,11H2,1-4H3/q+1

InChIKey:
LZJHNXHYKRKCDZ-UHFFFAOYSA-N

DeepSMILES:
COcccOC))ccc6cccccc6[n+]c%10)C)))cccc6)OCO5)))))))))))))OC

Functional groups:
c1cOCO1, cOC, c[n+](c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)c[nH+]c1c3cc4c(cc3ccc21)OCO4

Scaffold Graph/Node level:
C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21

Scaffold Graph level:
C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Benzophenanthridine alkaloids

ClassyFire Subclass: Quaternary benzophenanthridine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 0.994

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Chemical structure download