Summary

IMPPAT Phytochemical identifier: IMPHY012357

Phytochemical name: Hyoscyamine

Synonymous chemical names:
(-)hyoscyamine, atropine, hyoscyamine, l-hyoscyamine

External chemical identifiers:
CID:154417, ChEMBL:CHEMBL2449003, ChEBI:92712, ZINC:ZINC000000000056, SureChEMBL:SCHEMBL1649244, MolPort-035-675-645

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Chemical structure information

SMILES:
OC[C@H](c1ccccc1)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C

InChI:
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m1/s1

InChIKey:
RKUNBYITZUJHSG-VFSICIBPSA-N

DeepSMILES:
OC[C@H]cccccc6))))))C=O)OCC[C@@H]CC[C@H]C7)N5C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(Cc1ccccc1)OC1CC2CCC(C1)N2

Scaffold Graph/Node level:
OC(CC1CCCCC1)OC1CC2CCC(C1)N2

Scaffold Graph level:
CC(CC1CCCCC1)CC1CC2CCC(C2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Tropane alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Tropane alkaloids

NP-Likeness score: 0.794

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Chemical structure download