LUCIAMIN

/static/temp/default.svg Search structure
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key QGOHEFZIBCRWRE-NPXWBSKESA-N
Smiles C[C@H]1CC[C@@]2(OC1)O[C@H]3[C@H](O)[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]7O[C@@H]%10O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%10O
InChI
InChI=1S/C51H82O23/c1-19-8-13-51(65-18-19)20(2)29-42(74-51)34(58)30-24-7-6-22-14-23(9-11-49(22,4)25(24)10-12-50(29,30)5)67-47-44(73-45-38(62)35(59)31(55)21(3)66-45)40(64)41(28(17-54)70-47)71-48-43(37(61)33(57)27(16-53)69-48)72-46-39(63)36(60)32(56)26(15-52)68-46/h6,19-21,23-48,52-64H,7-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37-,38+,39+,40-,41-,42+,43+,44+,45-,46-,47+,48-,49-,50+,51+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C51H82O23
Molecular Weight 1063.18
AlogP None
Hydrogen Bond Acceptor None
Hydrogen Bond Donor None
Number of Rotational Bond None
Polar Surface Area None
Molecular species None
Aromatic Rings None
Heavy Atoms None
Assay Description Organism Bioactivity Reference
Feeding deterrence activity against Schizaphis graminum fed on artificial diet containing compound assessed as relative survival at 500 uM after 24 hr by non-choice assay (Rvb = 100 +/-0%) Schizaphis graminum 76.0 %
Feeding deterrence activity against Schizaphis graminum fed on artificial diet containing compound assessed as relative survival at 250 uM after 24 hr by non-choice assay (Rvb = 100 +/-0%) Schizaphis graminum 72.0 %
Feeding deterrence activity against Schizaphis graminum fed on artificial diet containing compound assessed as relative survival at 100 uM after 24 hr by non-choice assay (Rvb = 100 +/-0%) Schizaphis graminum 70.0 %
Feeding deterrence activity against Schizaphis graminum fed on artificial diet containing compound assessed as relative survival at 50 uM after 24 hr by non-choice assay (Rvb = 100 +/-0%) Schizaphis graminum 64.0 %
Feeding deterrence activity against Schizaphis graminum fed on artificial diet containing compound assessed as relative survival at 500 uM after 12 hr by non-choice assay (Rvb = 100 +/-0%) Schizaphis graminum 70.0 %
Feeding deterrence activity against Schizaphis graminum fed on artificial diet containing compound assessed as relative survival at 250 uM after 12 hr by non-choice assay (Rvb = 100 +/-0%) Schizaphis graminum 85.0 %
Feeding deterrence activity against Schizaphis graminum fed on artificial diet containing compound assessed as relative survival at 100 uM after 12 hr by non-choice assay (Rvb = 100 +/-0%) Schizaphis graminum 80.0 %
Feeding deterrence activity against Schizaphis graminum fed on artificial diet containing compound assessed as relative survival at 50 uM after 12 hr by non-choice assay (Rvb = 100 +/-0%) Schizaphis graminum 93.0 %
Toxicity against Schizaphis graminum fed on artificial diet containing compound assessed as relative survival at 500 uM after 24 hr by non-choice assay (Rvb = 100 +/-0%) Schizaphis graminum 40.0 %
Toxicity against Schizaphis graminum fed on artificial diet containing compound assessed as relative survival at 250 uM after 24 hr by non-choice assay (Rvb = 100 +/-0%) Schizaphis graminum 48.0 %
Toxicity against Schizaphis graminum fed on artificial diet containing compound assessed as relative survival at 100 uM after 24 hr by non-choice assay (Rvb = 100 +/-0%) Schizaphis graminum 49.0 %
Toxicity against Schizaphis graminum fed on artificial diet containing compound assessed as relative survival at 50 uM after 24 hr by non-choice assay (Rvb = 100 +/-0%) Schizaphis graminum 47.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2270326
PubChem 76308727
CONTENTS