Summary

IMPPAT Phytochemical identifier: IMPHY005772

Phytochemical name: (4S,4aR,7S,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

Synonymous chemical names:
6-methyl-codeine, 6-methylcodeine

External chemical identifiers:
CID:197011, ZINC:ZINC000100505989

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Chemical structure information

SMILES:
CO[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@@H]2N(CC3)C)ccc1OC

InChI:
InChI=1S/C19H23NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,12-13,15,18H,8-10H2,1-3H3/t12-,13-,15-,18-,19-/m0/s1

InChIKey:
HGPQAWTZLJXCTC-QBQAKCNGSA-N

DeepSMILES:
CO[C@H]C=C[C@@H][C@][C@H]6Occ5cC[C@@H]9NCC%11))C))))ccc6OC

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

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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: 2.247

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Chemical structure download