Summary

IMPPAT Phytochemical identifier: IMPHY009809

Phytochemical name: Thebaine N-oxide

Synonymous chemical names:
thebaine-n-oxide

External chemical identifiers:
CID:15450568, ZINC:ZINC000034558702

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Chemical structure information

SMILES:
COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2[N+](CC3)([O-])C)ccc1OC

InChI:
InChI=1S/C19H21NO4/c1-20(21)9-8-19-12-5-7-15(23-3)18(19)24-17-14(22-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+,20?/m1/s1

InChIKey:
PMXUJDPQAVEYII-CMUWLYKVSA-N

DeepSMILES:
COC=CC=C[C@][C@H]6Occ5cC[C@H]9[N+]CC%11))[O-])C))))ccc6OC

Functional groups:
COC1=CC=C(C)CC1, C[N+](C)(C)[O-], cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2Oc3cccc4c3C23CC[NH2+]C(C4)C3=C1

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: 2.356

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Chemical structure download