Summary

IMPPAT Phytochemical identifier: IMPHY001567

Phytochemical name: Hippeastrine N-oxide

Synonymous chemical names:
hippeastrine n-oxide

External chemical identifiers:
CID:15071950, ChEMBL:CHEMBL2377309, ZINC:ZINC000096909154

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Chemical structure information

SMILES:
O[C@H]1C=C2CC[N+]([C@H]2[C@H]2[C@@H]1OC(=O)c1c2cc2c(c1)OCO2)([O-])C

InChI:
InChI=1S/C17H17NO6/c1-18(21)3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(23-7-22-12)6-10(9)17(20)24-16/h4-6,11,14-16,19H,2-3,7H2,1H3/t11-,14-,15+,16+,18?/m0/s1

InChIKey:
MSPKPJXNNSETAB-QEJHCFMCSA-N

DeepSMILES:
O[C@H]C=CCC[N+][C@H]5[C@H][C@@H]9OC=O)cc6cccc6)OCO5)))))))))))))[O-])C

Functional groups:
CC(C)=CC, CO, C[N+](C)(C)[O-], c1cOCO1, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CC=C3CC[NH2+]C3C2c2cc3c(cc21)OCO3

Scaffold Graph/Node level:
OC1OC2CCC3CCNC3C2C2CC3OCOC3CC12

Scaffold Graph level:
CC1CC2CCC3CCCC3C2C2CC3CCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Amaryllidaceae alkaloids

ClassyFire Subclass: Homolycorine-type amaryllidaceae alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Amarylidaceae alkaloids

NP-Likeness score: 2.217

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Chemical structure download