Summary

IMPPAT Phytochemical identifier: IMPHY010354

Phytochemical name: Indicine N-oxide

Synonymous chemical names:
indicine n-oxide, indicine-n-oxide

External chemical identifiers:
CID:280564, ChEMBL:CHEMBL512655, ZINC:ZINC000004213557

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Chemical structure information

SMILES:
O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@]([C@@H](O)C)(C(C)C)O)[O-]

InChI:
InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15+,16?/m0/s1

InChIKey:
DNAWGBOKUFFVMB-PZIGJSDBSA-N

DeepSMILES:
O[C@@H]CC[N+][C@@H]5C=CC5))COC=O)[C@][C@@H]O)C))CC)C))O)))))))[O-]

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCC[NH+]2C1

Scaffold Graph/Node level:
C1CC2CCCN2C1

Scaffold Graph level:
C1CC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 2.486

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Chemical structure download