Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007639

Phytochemical name: Monocrotaline N-oxide

Synonymous chemical names:
monocrotaline n-oxide, Monocrotaline N-oxide, monocrotaline-n-oxide

External chemical identifiers:
CID:CID_197173, ChEMBL:CHEMBL1992623

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Chemical structure information

SMILES:
O=C1OC2CC[N+]3(C2C(=CC3)COC(=O)C(C(C1C)(C)O)(C)O)[O-]

InChI:
InChI=1S/C16H23NO7/c1-9-13(18)24-11-5-7-17(22)6-4-10(12(11)17)8-23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3

InChIKey:
LHVAZUAALQTANZ-UHFFFAOYSA-N

DeepSMILES:
O=COCCC[N+]C5C=CC5))COC=O)CCC%14C))C)O))C)O)))))))[O-]

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC(=O)OC2CC[NH+]3CC=C(CO1)C23

Scaffold Graph/Node level:
OC1CCCC(O)OC2CCN3CCC(CO1)C23

Scaffold Graph level:
CC1CCCC(C)CC2CCC3CCC(CC1)C32

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrrolizines

NP-Likeness score: 3.086

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Chemical structure download