Summary

IMPPAT Phytochemical identifier: IMPHY011600

Phytochemical name: Tropigline

Synonymous chemical names:
3-alpha-tigloyloxytropane, 3alpha-tigloyloxytropane, 3beta-tigloyloxytropane (tigloidine), 3α-tigloyloxytropane, tigloidine

External chemical identifiers:
CID:12444363

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Chemical structure information

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

InChI:
InChI=1S/C13H21NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h4,10-12H,5-8H2,1-3H3/b9-4+/t10-,11+,12?

InChIKey:
UVHGSMZRSVGWDJ-ZCFDAEMWSA-N

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

Functional groups:
C/C=C(C)C(=O)OC, CN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC(C1)N2

Scaffold Graph/Node level:
C1CC2CCC(C1)N2

Scaffold Graph level:
C1CC2CCC(C1)C2

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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: 1.817

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Chemical structure download