Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010554

Phytochemical name: Heliotrine, 4-oxide

Synonymous chemical names:
heliotrine-n-oxide, heliotrine n-oxide, Heliotrine N-oxide, Heliotrinc N-oxide

External chemical identifiers:
CID:CID_5355258, ChEMBL:CHEMBL2289736, ZINC:ZINC000004768940

---

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

Link to spectral information:
MSBNK-NaToxAq-NA003493, MSBNK-NaToxAq-NA003492, MSBNK-NaToxAq-NA003491, MSBNK-NaToxAq-NA003490, MSBNK-NaToxAq-NA003489, MSBNK-NaToxAq-NA003128, MSBNK-NaToxAq-NA003127, MSBNK-NaToxAq-NA003125, MSBNK-NaToxAq-NA003124, MSBNK-NaToxAq-NA003126, MSBNK-NaToxAq-NA002747, MSBNK-NaToxAq-NA002746, MSBNK-NaToxAq-NA002745, MSBNK-NaToxAq-NA002744, MSBNK-NaToxAq-NA002353, MSBNK-NaToxAq-NA002352, MSBNK-NaToxAq-NA002351, MSBNK-NaToxAq-NA002350, MSBNK-NaToxAq-NA002349, MSBNK-NaToxAq-NA002748

---

Molecular scaffolds

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

Scaffold Graph/Node level:
C1CC2CCCN2C1

Scaffold Graph level:
C1CC2CCCC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

NP-Likeness score: 2.426

---

Chemical structure download