Summary

IMPPAT Phytochemical identifier: IMPHY005542

Phytochemical name: [(1S,3S,5R,6S)-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate

Synonymous chemical names:
(-)-3alpha,6beta-ditigloyloxytropane, 3alpha,6beta-ditigloyloxytropane, 3alpha-6beta-ditigloyloxytropane, 3α,6β-ditigloyloxytropane

External chemical identifiers:
CID:21159049, ZINC:ZINC000033830854, SureChEMBL:SCHEMBL19409971

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Chemical structure information

SMILES:
C/C=C(/C(=O)O[C@H]1C[C@H]2C[C@@H]([C@@H](C1)N2C)OC(=O)/C(=C/C)/C)C

InChI:
InChI=1S/C18H27NO4/c1-6-11(3)17(20)22-14-8-13-9-16(15(10-14)19(13)5)23-18(21)12(4)7-2/h6-7,13-16H,8-10H2,1-5H3/b11-6+,12-7+/t13-,14-,15+,16-/m0/s1

InChIKey:
MJJVORBCNQQRMU-AVNBRKTCSA-N

DeepSMILES:
C/C=C/C=O)O[C@H]C[C@H]C[C@@H][C@@H]C7)N5C)))OC=O)/C=C/C))/C)))))))))))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: 2.125

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Chemical structure download