Summary

IMPPAT Phytochemical identifier: IMPHY007577

Phytochemical name: [(1S,3R,15S,18S,19R,20R,21S,22S,24S,25R,26S)-19,20,22,25-tetraacetyloxy-26-hydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21

Synonymous chemical names:
evonimine

External chemical identifiers:
CID:9548845, ChEBI:35947, ZINC:ZINC000257371411

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Chemical structure information

SMILES:
CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3[C@]([C@@]42O[C@@]([C@@H](C(=O)[C@H]1OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1cccnc1CC[C@@H](C(=O)O3)C)(C)O

InChI:
InChI=1S/C36H43NO17/c1-16-11-12-23-22(10-9-13-37-23)32(45)48-14-33(7)24-25(43)28(51-20(5)41)35(15-47-17(2)38)30(52-21(6)42)26(49-18(3)39)29(53-31(16)44)34(8,46)36(35,54-33)27(24)50-19(4)40/h9-10,13,16,24,26-30,46H,11-12,14-15H2,1-8H3/t16-,24-,26-,27+,28+,29-,30-,33-,34-,35+,36-/m0/s1

InChIKey:
QFMYKKJPSVFBKJ-BGOPWFHYSA-N

DeepSMILES:
CC=O)OC[C@@][C@@H]OC=O)C)))[C@@H]OC=O)C)))[C@H][C@][C@]6O[C@@][C@@H]C=O)[C@H]%11OC=O)C)))))[C@H]5OC=O)C)))))C)COC=O)ccccnc6CC[C@@H]C=O)O%19))C))))))))))))))))C)O

Functional groups:
CC(=O)OC, CC(C)=O, CO, COC, COC(C)=O, cC(=O)OC, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCc2ncccc2C(=O)OCC2OC34CC(CCC3CC(=O)C2C4)O1

Scaffold Graph/Node level:
OC1CCCC2NCCCC2C(O)OCC2OC34CC(CCC3CC(O)C2C4)O1

Scaffold Graph level:
CC1CCCC2CCCCC2C(C)CCC2CC34CC(CCC3CC(C)C2C4)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: 1.952

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Chemical structure download