Summary

IMPPAT Phytochemical identifier: IMPHY012206

Phytochemical name: Norhyoscyamine

Synonymous chemical names:
norhyoscyamine

External chemical identifiers:
CID:64696, ChEBI:7631, SureChEMBL:SCHEMBL13592134

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Chemical structure information

SMILES:
OC[C@H](c1ccccc1)C(=O)OC1CC2CCC(C1)N2

InChI:
InChI=1S/C16H21NO3/c18-10-15(11-4-2-1-3-5-11)16(19)20-14-8-12-6-7-13(9-14)17-12/h1-5,12-15,17-18H,6-10H2/t12?,13?,14?,15-/m1/s1

InChIKey:
ATKYNAZQGVYHIB-MLGYPOCJSA-N

DeepSMILES:
OC[C@H]cccccc6))))))C=O)OCCCCCCC7)N5

Functional groups:
CNC, 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: 1.08

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Chemical structure download