TRICOLORIN A

/static/temp/default.svg Search structure
Synonyms
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 DWBKNMQALHFQLC-YSLUMIJWSA-N
Smiles CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]3O1)[C@@H]2O[C@@H]4O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4OC(=O)[C@@H](C)CC
InChI
InChI=1S/C50H86O21/c1-9-12-18-21-30-22-19-16-14-13-15-17-20-23-32(52)66-40-35(55)31(24-51)65-50(69-41-37(57)34(54)28(7)62-48(41)64-30)43(40)71-49-44(68-46(60)26(5)11-3)42(39(29(8)63-49)67-45(59)25(4)10-2)70-47-38(58)36(56)33(53)27(6)61-47/h25-31,33-44,47-51,53-58H,9-24H2,1-8H3/t25-,26-,27-,28+,29-,30-,31+,33-,34-,35+,36+,37-,38+,39-,40-,41+,42+,43+,44+,47-,48-,49-,50-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C50H86O21
Molecular Weight 1023.21

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Amaranthus hypochondriacus
- 36200-149400 - - -
Echinochloa crus-galli
- 12300-36100 - - -
Lolium multiflorum
- 8000-16100 - - 100
Physalis ixocarpa
- 11700-13800 - - 100
Spinacia oleracea
- 5000 - - -
Trifolium alexandrinum
- 12700-22600 - - -
Triticum aestivum
- 8500-25700 - - -

Cross References

Resources Reference
ChEMBL CHEMBL506601
PubChem 10418553
CONTENTS