Summary

IMPPAT Phytochemical identifier: IMPHY007346

Phytochemical name: Hydroxycodeinone

Synonymous chemical names:
14-hydroxycodeinone

External chemical identifiers:
CID:9926820, ZINC:ZINC000014447051, FDASRS:91138F771G, SureChEMBL:SCHEMBL38000

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Chemical structure information

SMILES:
COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@]4(O)C=CC1=O)C

InChI:
InChI=1S/C18H19NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-6,13,16,21H,7-9H2,1-2H3/t13-,16+,17+,18-/m1/s1

InChIKey:
YYCRAERBSFHMPL-XFKAJCMBSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C3Cc4cccc5c4C2(CCN3)C1O5

Scaffold Graph/Node level:
OC1CCC2C3CC4CCCC5OC1C2(CCN3)C45

Scaffold Graph level:
CC1CCC2C3CCCC24C1CC1CCCC(C3)C14

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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: 1.976

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Chemical structure download