Summary

IMPPAT Phytochemical identifier: IMPHY001449

Phytochemical name: Preocoteine N-oxide

Synonymous chemical names:
preocoteine n-oxide

External chemical identifiers:
CID:15286471, ZINC:ZINC000014639532

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Chemical structure information

SMILES:
COc1cc2-c3c(O)c(OC)c(c4c3[C@H](Cc2cc1OC)[N+]([O-])(C)CC4)OC

InChI:
InChI=1S/C21H25NO6/c1-22(24)7-6-12-17-14(22)8-11-9-15(25-2)16(26-3)10-13(11)18(17)19(23)21(28-5)20(12)27-4/h9-10,14,23H,6-8H2,1-5H3/t14-,22?/m0/s1

InChIKey:
OSXSNRJLKQQRJZ-XLEXHMCLSA-N

DeepSMILES:
COccc-ccO)cOC))ccc6[C@H]Cc%10cc%14OC))))))[N+][O-])C)CC6))))))OC

Functional groups:
C[N+](C)(C)[O-], cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1[NH2+]CCc3cccc-2c31

Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CCCC2C31

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CCCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Aporphine alkaloids

NP-Likeness score: 1.976

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Chemical structure download