Summary

IMPPAT Phytochemical identifier: IMPHY011621

Phytochemical name: [(1R,3S,5S,6S,7R)-6-hydroxy-8-methyl-7-[(E)-2-methylbut-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate

Synonymous chemical names:
3alpha,6beta-ditigloyloxytropan-7beta-ol, 3α,6β-ditigloyloxytropan-7β-ol, 3α,6β-ditigloyloxytropane7β-ol

External chemical identifiers:
CID:101656891, ZINC:ZINC000086049494, MolPort-039-338-396

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Chemical structure information

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

InChI:
InChI=1S/C18H27NO5/c1-6-10(3)17(21)23-12-8-13-15(20)16(14(9-12)19(13)5)24-18(22)11(4)7-2/h6-7,12-16,20H,8-9H2,1-5H3/b10-6+,11-7+/t12-,13-,14+,15-,16+/m0/s1

InChIKey:
FRQMNJFBOJQRAQ-KCRLEBACSA-N

DeepSMILES:
C/C=C/C=O)O[C@H]C[C@@H]N[C@H]C6)[C@H][C@H]5O))OC=O)/C=C/C))/C))))))C)))))))C

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

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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: 2.238

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Chemical structure download