Summary

IMPPAT Phytochemical identifier: IMPHY003102

Phytochemical name: Hyoscine N-oxide

Synonymous chemical names:
hyoscine n-oxide, hyoscine-n-oxide, hyoscine-n-oxides, scopolamine n-oxide

External chemical identifiers:
CID:3000667, ChEBI:91738, ZINC:ZINC000002510043

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Chemical structure information

SMILES:
OC[C@H](c1ccccc1)C(=O)OC1C[C@@H]2[C@@H]3[C@H]([C@H](C1)[N+]2([O-])C)O3

InChI:
InChI=1S/C17H21NO5/c1-18(21)13-7-11(8-14(18)16-15(13)23-16)22-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+,18?/m1/s1

InChIKey:
GSYQNAMOFFWAPF-IILNCVEESA-N

DeepSMILES:
OC[C@H]cccccc6))))))C=O)OCC[C@@H][C@@H][C@H][C@H]C7)[N+]5[O-])C)))O3

Functional groups:
CO, COC(C)=O, C[C@@H]1O[C@@H]1C, C[N+](C)(C)[O-]

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(Cc1ccccc1)OC1CC2[NH2+]C(C1)C1OC21

Scaffold Graph/Node level:
OC(CC1CCCCC1)OC1CC2NC(C1)C1OC21

Scaffold Graph level:
CC(CC1CCCCC1)CC1CC2CC(C1)C1CC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Hydroxy acids and derivatives

ClassyFire Subclass: Beta hydroxy acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Tropane alkaloids

NP-Likeness score: 1.273

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Chemical structure download