Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003552

Phytochemical name: Codeine

Synonymous chemical names:
(-) codeine, codeine, codein

External chemical identifiers:
CID:CID_5284371, ChEMBL:CHEMBL485, ChEBI:CHEBI:16714, ZINC:ZINC000003806721, FDASRS:UX6OWY2V7J, SureChEMBL:SCHEMBL3257

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Chemical structure information

SMILES:
COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C

InChI:
InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)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-/m0/s1

InChIKey:
OROGSEYTTFOCAN-DNJOTXNNSA-N

DeepSMILES:
COcccccc6O[C@@H][C@]5CCN[C@H]C%11)[C@@H]6C=C[C@@H]%10O))))))C

Functional groups:
cOC, CN(C)C, CC=CC, CO

Link to spectral information:
MSBNK-Eawag-EA278006, MSBNK-Eawag-EA278007, MSBNK-Eawag-EA278008, MSBNK-Eawag-EA278009, MSBNK-Eawag-EA278010, MSBNK-Eawag-EA278011, MSBNK-Eawag-EA278012, MSBNK-IPB_Halle-PB001607, MSBNK-Eawag-EA278014, MSBNK-IPB_Halle-PB001606, MSBNK-IPB_Halle-PB001608, MSBNK-Washington_State_Univ-BML82460, MSBNK-Washington_State_Univ-BML82462, MSBNK-Eawag-EA278005, MSBNK-Eawag-EA278013, MSBNK-Eawag-EA278004, MSBNK-Athens_Univ-AU162301, MSBNK-Eawag-EA278002, MSBNK-Eawag-EA278003, MSBNK-Athens_Univ-AU162302, MSBNK-Athens_Univ-AU162303, MSBNK-Athens_Univ-AU162305, MSBNK-Athens_Univ-AU162307, MSBNK-Athens_Univ-AU162308, MSBNK-Athens_Univ-AU162304, MSBNK-Athens_Univ-AU162310, MSBNK-Athens_Univ-AU162311, MSBNK-Athens_Univ-AU162330, MSBNK-Athens_Univ-AU162331, MSBNK-Athens_Univ-AU162332, MSBNK-Eawag-EA278001, MSBNK-Athens_Univ-AU162309

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C3Cc4cccc5c4C2(CCN3)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: Isoquinoline alkaloids, Morphinan alkaloids

NP-Likeness score: 2.269

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Chemical structure download