LUCIAMIN

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Molecule Category Free-form
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

Cross References

Resources Reference
ChEMBL CHEMBL2270326
PubChem 76308727
CONTENTS