Summary

IMPPAT Phytochemical identifier: IMPHY010256

Phytochemical name: Hyoscyamide

Synonymous chemical names:
hyoscyamide

External chemical identifiers:
CID:5323554, ChEMBL:CHEMBL448491, ZINC:ZINC000044305386

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Chemical structure information

SMILES:
COc1cc(ccc1O)/C=C(/C(=C/c1ccc(c(c1)OC)O)/C(=O)NCCc1ccc(cc1)O)C(=O)NCCc1ccc(cc1)O

InChI:
InChI=1S/C36H36N2O8/c1-45-33-21-25(7-13-31(33)41)19-29(35(43)37-17-15-23-3-9-27(39)10-4-23)30(20-26-8-14-32(42)34(22-26)46-2)36(44)38-18-16-24-5-11-28(40)12-6-24/h3-14,19-22,39-42H,15-18H2,1-2H3,(H,37,43)(H,38,44)/b29-19-,30-20-

InChIKey:
FGAVHWSCPSBSMG-NAZWXXJZSA-N

DeepSMILES:
COcccccc6O))))/C=C/C=C/cccccc6)OC)))O))))))/C=O)NCCcccccc6))O))))))))))C=O)NCCcccccc6))O

Functional groups:
c/C=C(C(=O)NC)/C(=C/c)C(=O)NC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(NCCc1ccccc1)C(=Cc1ccccc1)C(=Cc1ccccc1)C(=O)NCCc1ccccc1

Scaffold Graph/Node level:
OC(NCCC1CCCCC1)C(CC1CCCCC1)C(CC1CCCCC1)C(O)NCCC1CCCCC1

Scaffold Graph level:
CC(CCCC1CCCCC1)C(CC1CCCCC1)C(CC1CCCCC1)C(C)CCCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

NP Classifier Biosynthetic pathway: Amino acids and Peptides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acid amides

NP-Likeness score: 0.142

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Chemical structure download