Summary

IMPPAT Phytochemical identifier: IMPHY004437

Phytochemical name: Heliotrine, 4-oxide

Synonymous chemical names:
heliotrinc n-oxide, heliotrine n-oxide, heliotrine-n-oxide

External chemical identifiers:
CID:5355258, ChEMBL:CHEMBL2289736, ZINC:ZINC000004768940

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Chemical structure information

SMILES:
CO[C@@H]([C@](C(=O)OCC1=CC[N+]2([C@H]1[C@@H](O)CC2)[O-])(C(C)C)O)C

InChI:
InChI=1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+,17?/m1/s1

InChIKey:
QSTHEUSPIBEICI-MCAMCBDESA-N

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

Functional groups:
CC=C(C)C, CO, COC, 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: 2.426

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Chemical structure download