Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002878

Phytochemical name: Hyoscine

Synonymous chemical names:
tropane alkaloid, hyoscine, hyoscine(scopolamine), hyoscine (scopolamine), Scopolamine, scopolamine, atroscine, l-scopolamine, hyoscine(scopalimine)

External chemical identifiers:
CID:CID_3000322, ChEMBL:CHEMBL1906925, ChEBI:CHEBI:93572, ZINC:ZINC000013118910

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Chemical structure information

SMILES:
OC[C@H](c1ccccc1)C(=O)OC1C[C@@H]2N([C@H](C1)[C@@H]1[C@H]2O1)C

InChI:
InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1

InChIKey:
STECJAGHUSJQJN-USLFZFAMSA-N

DeepSMILES:
OC[C@H]cccccc6))))))C=O)OCC[C@@H]N[C@H]C6)[C@@H][C@H]5O3))))C

Functional groups:
CO, COC(C)=O, CN(C)C, C[C@@H]1O[C@@H]1C

Link to spectral information:
MSBNK-ACES_SU-AS000770, MSBNK-Washington_State_Univ-BML82470, MSBNK-Washington_State_Univ-BML82471, MSBNK-Washington_State_Univ-BML82472

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(Cc1ccccc1)OC1CC2NC(C1)C1OC21

Scaffold Graph/Node level:
OC(CC1CCCCC1)OC1CC2NC(C1)C1OC21

Scaffold Graph level:
CC(CC1CCCCC1)CC1CC2CC(C1)C1CC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Hydroxy acids and derivatives

ClassyFire Subclass: Beta hydroxy acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Tropane alkaloids

NP-Likeness score: 1.361

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Chemical structure download