GLYCEOLLIN III

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UNII 629FG6XLLL
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 MIYTVBARXCVVHZ-RYGJVYDSSA-N
Smiles CC(=C)[C@@H]1Cc2cc3[C@@H]4Oc5cc(O)ccc5[C@]4(O)COc3cc2O1
InChI
InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3/t15-,19-,20+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H18O5
Molecular Weight 338.35
AlogP 3.24
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 68.15
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0
Assay Description Organism Bioactivity Reference
Inhibition of spore germination of Phytophthora capsici KACC 40157 at 100 ug/mL measured 3 hr post dose Phytophthora capsici 100.0 %
Inhibition of spore germination of Phytophthora capsici KACC 40157 at 100 ug/mL measured 2 hr post dose Phytophthora capsici 95.0 %
Inhibition of spore germination of Phytophthora capsici KACC 40157 at 25 ug/mL measured 4 hr post dose Phytophthora capsici 50.0 %
Inhibition of spore germination of Phytophthora capsici KACC 40157 at 25 to 100 ug/mL Phytophthora capsici None
Inhibition of spore germination of Botryotinia fuckeliana KACC 40573 at 100 to 500 ug/mL Botryotinia fuckeliana 40.0 %
Inhibition of spore germination of Fusarium oxysporum KACC 41083 at 100 to 500 ug/mL Fusarium oxysporum 40.0 %
Inhibition of spore germination of Sclerotinia sclerotiorum KACC 41065 at 500 ug/mL Sclerotinia sclerotiorum 100.0 %
Inhibition of spore germination of Phytophthora capsici KACC 40157 at 250 ug/mL Phytophthora capsici 100.0 %
Inhibition of spore germination of Phytophthora capsici KACC 40157 at 100 ug/mL Phytophthora capsici 100.0 %
Inhibition of spore germination of Botryotinia fuckeliana KACC 40573 Botryotinia fuckeliana None
Inhibition of spore germination of Sclerotinia sclerotiorum KACC 41065 Sclerotinia sclerotiorum None
Inhibition of spore germination of Phytophthora capsici KACC 40157 Phytophthora capsici None
Inhibition of spore germination of Fusarium oxysporum KACC 41083 Fusarium oxysporum None
Antifungal activity against Botryotinia fuckeliana KACC 40573 measured 2 to 4 days post dose by two fold dilution method Botryotinia fuckeliana 750.0 ug.mL-1
Antifungal activity against Sclerotinia sclerotiorum KACC 41065 measured 2 to 4 days post dose by two-fold dilution method Sclerotinia sclerotiorum 50.0 ug.mL-1
Antifungal activity against Phytophthora capsici KACC 40157 measured 2 to 4 days post dose by two fold dilution method Phytophthora capsici 25.0 ug.mL-1
Antifungal activity against Fusarium oxysporum KACC 41083 measured 2 to 4 days post dose by two-fold dilution method Fusarium oxysporum 250.0 ug.mL-1
Antifungal activity against Botryotinia fuckeliana KACC 40573 assessed as inhibition of radial growth at 0.6 mg/disk incubated for 4 to 6 days by disk diffusion method Botryotinia fuckeliana 22.1 %
Antifungal activity against Botryotinia fuckeliana KACC 40573 assessed as inhibition of radial growth at 0.2 mg/disk incubated for 4 to 6 days by disk diffusion method Botryotinia fuckeliana 10.9 %
Antifungal activity against Sclerotinia sclerotiorum KACC 41065 assessed as inhibition of radial growth at 0.6 mg/disk incubated for 4 to 6 days by disk diffusion method Sclerotinia sclerotiorum 61.0 %
Antifungal activity against Sclerotinia sclerotiorum KACC 41065 assessed as inhibition of radial growth at 0.2 mg/disk incubated for 4 to 6 days by disk diffusion method Sclerotinia sclerotiorum 48.2 %
Antifungal activity against Phytophthora capsici KACC 40157 assessed as inhibition of radial growth at 0.6 mg/disk incubated for 4 to 6 days by disk diffusion method Phytophthora capsici 40.5 %
Antifungal activity against Phytophthora capsici KACC 40157 assessed as inhibition of radial growth at 0.2 mg/disk incubated for 4 to 6 days by disk diffusion method Phytophthora capsici 37.5 %
Antifungal activity against Fusarium oxysporum KACC 41083 assessed as inhibition of radial growth at 0.6 mg/disk incubated for 4 to 6 days by disk diffusion method Fusarium oxysporum 40.1 %
Antifungal activity against Fusarium oxysporum KACC 41083 assessed as inhibition of radial growth at 0.2 mg/disk incubated for 4 to 6 days by disk diffusion method Fusarium oxysporum 27.4 %

Cross References

Resources Reference
ChEMBL CHEMBL2229450
FDA SRS 629FG6XLLL
PubChem 11954193
SureChEMBL SCHEMBL367178
ZINC ZINC30729365
CONTENTS