Summary

IMPPAT Phytochemical identifier: IMPHY010860

Phytochemical name: Tuberostemospironine

Synonymous chemical names:
tuberostemospironine

External chemical identifiers:
CID:101449918, ZINC:ZINC000095919266

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Chemical structure information

SMILES:
O=C1CC[C@@H]2N1CCCC[C@@]12OC(=O)[C@H]([C@@H]1O)C

InChI:
InChI=1S/C13H19NO4/c1-8-11(16)13(18-12(8)17)6-2-3-7-14-9(13)4-5-10(14)15/h8-9,11,16H,2-7H2,1H3/t8-,9-,11-,13-/m0/s1

InChIKey:
FPBTZQXLGBERTH-PZEZNAACSA-N

DeepSMILES:
O=CCC[C@@H]N5CCCC[C@]7OC=O)[C@H][C@@H]5O))C

Functional groups:
CC(=O)N(C)C, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2(CCCCN3C(=O)CCC32)O1

Scaffold Graph/Node level:
OC1CCC2(CCCCN3C(O)CCC32)O1

Scaffold Graph level:
CC1CCC2(CCCCC3C(C)CCC32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Stemona alkaloids

ClassyFire Subclass: Tuberostemospironine-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Stemona alkaloids

NP-Likeness score: 2.232

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Chemical structure download