TRICOLORIN A

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Synonyms
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
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
Herbicidal activity against Amaranthus hypochondriacus assessed as inhibition of seed germination Amaranthus hypochondriacus 149400.0 nM
Herbicidal activity against Amaranthus hypochondriacus assessed as inhibition of root elongation Amaranthus hypochondriacus 36200.0 nM
Post-emergent herbicidal activity against Lolium multiflorum (Italian ryegrass) assessed as dry biomass at 60 uM after 14 days relative to control Lolium multiflorum 38.0 %
Post-emergent herbicidal activity against Triticum vulgare var. Salamanca (wheat) assessed as dry biomass at 60 uM after 14 days relative to control Triticum aestivum 67.0 %
Post-emergent herbicidal activity against Trifolium alexandrinum assessed as dry biomass at 60 uM after 14 days relative to control Trifolium alexandrinum 63.0 %
Post-emergent herbicidal activity against Lolium multiflorum (Italian ryegrass) assessed as dry biomass at 40 uM after 14 days relative to control Lolium multiflorum 53.0 %
Post-emergent herbicidal activity against Physalis ixocarpa assessed as dry biomass at 60 uM after 14 days relative to control Physalis ixocarpa 78.0 %
Post-emergent herbicidal activity against Triticum vulgare var. Salamanca (wheat) assessed as dry biomass at 40 uM after 14 days relative to control Triticum aestivum 78.0 %
Post-emergent herbicidal activity against Trifolium alexandrinum assessed as dry biomass at 40 uM after 14 days relative to control Trifolium alexandrinum 83.0 %
Post-emergent herbicidal activity against Physalis ixocarpa assessed as dry biomass at 40 uM after 14 days relative to control Physalis ixocarpa 84.0 %
Post-emergent herbicidal activity against Lolium multiflorum (Italian ryegrass) assessed as dry biomass at 20 uM after 14 days relative to control Lolium multiflorum 91.0 %
Post-emergent herbicidal activity against Triticum vulgare var. Salamanca (wheat) assessed as dry biomass at 20 uM after 14 days relative to control Triticum aestivum 82.0 %
Post-emergent herbicidal activity against Physalis ixocarpa assessed as dry biomass at 20 uM after 14 days relative to control Physalis ixocarpa 96.0 %
Post-emergent herbicidal activity against Trifolium alexandrinum assessed as dry biomass at 20 uM after 14 days relative to control Trifolium alexandrinum 87.0 %
Herbicidal activity against Triticum vulgare var. Salamanca (wheat) assessed as inhibition of seed respiration after 72 hr by Clark's electrode method Triticum aestivum 25700.0 nM
Herbicidal activity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of seed respiration after 72 hr by Clark's electrode method Lolium multiflorum 8000.0 nM
Herbicidal activity against Trifolium alexandrinum assessed as inhibition of seed respiration after 72 hr by Clark's electrode method Trifolium alexandrinum 22600.0 nM
Herbicidal activity against Physalis ixocarpa assessed as inhibition of seed respiration after 72 hr by Clark's electrode method Physalis ixocarpa 11700.0 nM
Herbicidal activity against Triticum vulgare var. Salamanca (wheat) assessed as inhibition of seed respiration at 10 to 50 uM by Clark's electrode method Triticum aestivum None
Herbicidal activity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of seed respiration at 10 to 50 uM by Clark's electrode method Lolium multiflorum None
Herbicidal activity against Trifolium alexandrinum assessed as inhibition of seed respiration at 10 to 50 uM by Clark's electrode method Trifolium alexandrinum None
Herbicidal activity against Physalis ixocarpa assessed as inhibition of seed respiration at 10 to 50 uM by Clark's electrode method Physalis ixocarpa None
Herbicidal activity against Triticum vulgare var. Salamanca (wheat) assessed as inhibition of seed respiration after 5 to 72 hr by Clark's electrode method Triticum aestivum None
Herbicidal activity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of seed respiration after 5 to 72 hr by Clark's electrode method Lolium multiflorum None
Herbicidal activity against Trifolium alexandrinum assessed as inhibition of seed respiration after 5 to 72 hr by Clark's electrode method Trifolium alexandrinum None
Herbicidal activity against Physalis ixocarpa assessed as inhibition of seed respiration after 5 to 72 hr by Clark's electrode method Physalis ixocarpa None
Herbicidal activity against Triticum vulgare var. Salamanca (wheat) assessed as inhibition of shoot elongation after 4 days Triticum aestivum 8500.0 nM Herbicidal activity against Triticum vulgare var. Salamanca (wheat) assessed as inhibition of shoot elongation after 4 days Triticum aestivum None
Herbicidal activity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of shoot elongation after 5 days Lolium multiflorum 12300.0 nM Herbicidal activity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of shoot elongation after 5 days Lolium multiflorum None
Herbicidal activity against Trifolium alexandrinum assessed as inhibition of shoot elongation after 5 days Trifolium alexandrinum 12700.0 nM Herbicidal activity against Trifolium alexandrinum assessed as inhibition of shoot elongation after 5 days Trifolium alexandrinum None
Herbicidal activity against Physalis ixocarpa assessed as inhibition of shoot elongation after 5 days Physalis ixocarpa 12700.0 nM Herbicidal activity against Physalis ixocarpa assessed as inhibition of shoot elongation after 5 days Physalis ixocarpa None
Herbicidal activity against Triticum vulgare var. Salamanca (wheat) assessed as inhibition of root elongation after 4 days Triticum aestivum 24100.0 nM Herbicidal activity against Triticum vulgare var. Salamanca (wheat) assessed as inhibition of root elongation after 4 days Triticum aestivum None
Herbicidal activity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of root elongation after 5 days Lolium multiflorum 15300.0 nM Herbicidal activity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of root elongation after 5 days Lolium multiflorum None
Herbicidal activity against Trifolium alexandrinum assessed as inhibition of root elongation after 5 days Trifolium alexandrinum 18000.0 nM Herbicidal activity against Trifolium alexandrinum assessed as inhibition of root elongation after 5 days Trifolium alexandrinum None
Herbicidal activity against Physalis ixocarpa assessed as inhibition of root elongation after 5 days Physalis ixocarpa 13800.0 nM Herbicidal activity against Physalis ixocarpa assessed as inhibition of root elongation after 5 days Physalis ixocarpa None
Herbicidal activity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of seed germination at 50 uM after 5 days Lolium multiflorum 100.0 %
Herbicidal activity against Physalis ixocarpa assessed as inhibition of seed germination at 50 uM after 5 days Physalis ixocarpa 100.0 %
Herbicidal activity against Triticum vulgare var. Salamanca (wheat) assessed as inhibition of seed germination after 4 days Triticum aestivum 25700.0 nM Herbicidal activity against Triticum vulgare var. Salamanca (wheat) assessed as inhibition of seed germination after 4 days Triticum aestivum None
Herbicidal activity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of seed germination after 5 days Lolium multiflorum 16100.0 nM Herbicidal activity against Lolium multiflorum (Italian ryegrass) assessed as inhibition of seed germination after 5 days Lolium multiflorum None
Herbicidal activity against Trifolium alexandrinum assessed as inhibition of seed germination after 5 days Trifolium alexandrinum 16000.0 nM Herbicidal activity against Trifolium alexandrinum assessed as inhibition of seed germination after 5 days Trifolium alexandrinum None
Herbicidal activity against Physalis ixocarpa assessed as inhibition of seed germination after 5 days Physalis ixocarpa 13800.0 nM Herbicidal activity against Physalis ixocarpa assessed as inhibition of seed germination after 5 days Physalis ixocarpa None
Inhibition of hill reaction in Spinacia oleracea (spinach) chloroplast Spinacia oleracea 5000.0 nM
Inhibition of light reaction of photosynthesis in Spinacia oleracea (spinach) chloroplast Spinacia oleracea 0.33 uM
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of root elongation Echinochloa crus-galli 12300.0 nM
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of seed germination Echinochloa crus-galli 36100.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL506601
PubChem 10418553
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