Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010555

Phytochemical name: Heliotrine

Synonymous chemical names:
Heliotrinc, heliotrine, Heliotrine

External chemical identifiers:
CID:CID_906426, ChEMBL:CHEMBL2165593, ChEBI:CHEBI:5643, ZINC:ZINC000000488161, FDASRS:ZYB88Y4FUZ, MolPort-002-525-685

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Chemical structure information

SMILES:
CO[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)(C(C)C)O)C

InChI:
InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+/m1/s1

InChIKey:
LMFKRLGHEKVMNT-UJDVCPFMSA-N

DeepSMILES:
CO[C@@H][C@]C=O)OCC=CCN[C@H]5[C@@H]O)CC5)))))))))))CC)C))O))C

Functional groups:
COC, COC(C)=O, CC=C(C)C, CN(C)C, CO

Link to spectral information:
MSBNK-NaToxAq-NA002520, MSBNK-NaToxAq-NA002519, MSBNK-NaToxAq-NA002518, MSBNK-NaToxAq-NA002517, MSBNK-NaToxAq-NA002516, MSBNK-NaToxAq-NA000702, MSBNK-NaToxAq-NA000743, MSBNK-NaToxAq-NA000704, MSBNK-NaToxAq-NA000703, MSBNK-NaToxAq-NA002909, MSBNK-NaToxAq-NA000744, MSBNK-NaToxAq-NA002910, MSBNK-NaToxAq-NA003657, MSBNK-NaToxAq-NA002912, MSBNK-NaToxAq-NA002913, MSBNK-NaToxAq-NA003284, MSBNK-NaToxAq-NA003285, MSBNK-NaToxAq-NA003286, MSBNK-NaToxAq-NA003287, MSBNK-NaToxAq-NA003658, MSBNK-NaToxAq-NA003288, MSBNK-NaToxAq-NA003654, MSBNK-NaToxAq-NA003655, MSBNK-NaToxAq-NA003656, MSBNK-NaToxAq-NA000658, MSBNK-NaToxAq-NA002911, MSBNK-NaToxAq-NA000657, MSBNK-NaToxAq-NA000456, MSBNK-NaToxAq-NA000655, MSBNK-NaToxAq-NA000656, MSBNK-NaToxAq-NA000406, MSBNK-NaToxAq-NA000407, MSBNK-NaToxAq-NA000408, MSBNK-NaToxAq-NA000409, MSBNK-NaToxAq-NA000410, MSBNK-NaToxAq-NA000457, MSBNK-NaToxAq-NA000458, MSBNK-NaToxAq-NA000460, MSBNK-NaToxAq-NA000506, MSBNK-NaToxAq-NA000507, MSBNK-NaToxAq-NA000508, MSBNK-NaToxAq-NA000459, MSBNK-NaToxAq-NA000510, MSBNK-NaToxAq-NA000654, MSBNK-NaToxAq-NA000509, MSBNK-NaToxAq-NA000609, MSBNK-NaToxAq-NA000608, MSBNK-NaToxAq-NA000607, MSBNK-NaToxAq-NA000606, MSBNK-NaToxAq-NA000610, MSBNK-NaToxAq-NA000559, MSBNK-NaToxAq-NA000558, MSBNK-NaToxAq-NA000557, MSBNK-NaToxAq-NA000556, MSBNK-NaToxAq-NA000560

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCN2C1

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: 2.011

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Chemical structure download