Summary

IMPPAT Phytochemical identifier: IMPHY010568

Phytochemical name: UNII-Z32OFX7V17 component BDLSDHWCOJPHIE-PEKXWBJKSA-N

Synonymous chemical names:
codeine n-oxide, codeine-n-oxide

External chemical identifiers:
CID:71314936, ZINC:ZINC000261506586

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Chemical structure information

SMILES:
COc1ccc2c3c1O[C@@H]1[C@@]43CC[N@+]([C@H](C2)[C@@H]4C=C[C@@H]1O)([O-])C

InChI:
InChI=1S/C18H21NO4/c1-19(21)8-7-18-11-4-5-13(20)17(18)23-16-14(22-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-,19+/m0/s1

InChIKey:
BDLSDHWCOJPHIE-PEKXWBJKSA-N

DeepSMILES:
COcccccc6O[C@@H][C@]5CC[N@+][C@H]C%11)[C@@H]6C=C[C@@H]%10O))))))[O-])C

Functional groups:
CC=CC, CO, C[N@+](C)(C)[O-], cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C3Cc4cccc5c4C2(CC[NH2+]3)C(C1)O5

Scaffold Graph/Node level:
C1CC2CC3NCCC45C(CCCC34)OC(C1)C25

Scaffold Graph level:
C1CC2CC3CCCC45C(CCCC34)CC(C1)C25

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Morphinans

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Morphinan alkaloids, Isoquinoline alkaloids

NP-Likeness score: 2.335

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Chemical structure download