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 QSNBHLXYLHVCLT-QPPBQGQZSA-N
Smiles CC(=O)O[C@@H]1C(C)(C)OC(=O)[C@]12COc3ccc4C(=O)C=C(Oc4c23)c5ccccc5
InChI
InChI=1S/C24H20O7/c1-13(25)29-21-23(2,3)31-22(27)24(21)12-28-17-10-9-15-16(26)11-18(30-20(15)19(17)24)14-7-5-4-6-8-14/h4-11,21H,12H2,1-3H3/t21-,24+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H20O7
Molecular Weight 420.41
AlogP 2.88
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 88.13
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 31.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Alternaria alternata assessed as growth inhibition at 25 degC after 48 hr by two-fold broth macrodilution method Alternaria alternata 500.0 ug.mL-1
Antifungal activity against Helminthosporium sp. assessed as growth inhibition at 25 degC after 48 hr by two-fold broth macrodilution method Helminthosporium 250.0 ug.mL-1
Antifungal activity against Colletotrichum acutatum assessed as growth inhibition at 25 degC after 48 hr by two-fold broth macrodilution method Colletotrichum acutatum 250.0 ug.mL-1
Antifungal activity against Pestalotiopsis sp. assessed as growth inhibition at 25 degC after 48 hr by two-fold broth macrodilution method Pestalotiopsis sp. 500.0 ug.mL-1
Antifungal activity against Alternaria alternata assessed as growth inhibition at 1 mg/ml at 25 degC by agar well diffusion bioassay Alternaria alternata 5.3 %
Antifungal activity against Alternaria alternata assessed as growth inhibition at 2 mg/ml at 25 degC by agar well diffusion bioassay Alternaria alternata 10.0 %
Antifungal activity against Alternaria alternata assessed as growth inhibition at 3 mg/ml at 25 degC by agar well diffusion bioassay Alternaria alternata 17.0 %
Antifungal activity against Alternaria alternata assessed as growth inhibition at 4 mg/ml at 25 degC by agar well diffusion bioassay Alternaria alternata 24.1 %
Antifungal activity against Helminthosporium sp. assessed as growth inhibition at 1 mg/ml at 25 degC by agar well diffusion bioassay Helminthosporium 13.9 %
Antifungal activity against Helminthosporium sp. assessed as growth inhibition at 2 mg/ml at 25 degC by agar well diffusion bioassay Helminthosporium 11.6 %
Antifungal activity against Helminthosporium sp. assessed as growth inhibition at 3 mg/ml at 25 degC by agar well diffusion bioassay Helminthosporium 23.3 %
Antifungal activity against Pestalotiopsis sp. assessed as growth inhibition at 1 mg/ml at 25 degC by agar well diffusion bioassay Pestalotiopsis sp. 8.0 %
Antifungal activity against Helminthosporium sp. assessed as growth inhibition at 4 mg/ml at 25 degC by agar well diffusion bioassay Helminthosporium 37.8 %
Antifungal activity against Pestalotiopsis sp. assessed as growth inhibition at 2 mg/ml at 25 degC by agar well diffusion bioassay Pestalotiopsis sp. 11.8 %
Antifungal activity against Pestalotiopsis sp. assessed as growth inhibition at 4 mg/ml at 25 degC by agar well diffusion bioassay Pestalotiopsis sp. 31.9 %
Antifungal activity against Pestalotiopsis sp. assessed as growth inhibition at 3 mg/ml at 25 degC by agar well diffusion bioassay Pestalotiopsis sp. 20.8 %
Antifungal activity against Colletotrichum acutatum assessed as growth inhibition at 1 mg/ml at 25 degC by agar well diffusion bioassay Colletotrichum acutatum 16.1 %
Antifungal activity against Colletotrichum acutatum assessed as growth inhibition at 2 mg/ml at 25 degC by agar well diffusion bioassay Colletotrichum acutatum 26.4 %
Antifungal activity against Colletotrichum acutatum assessed as growth inhibition at 4 mg/ml at 25 degC by agar well diffusion bioassay Colletotrichum acutatum 46.4 %
Antifungal activity against Colletotrichum acutatum assessed as growth inhibition at 3 mg/ml at 25 degC by agar well diffusion bioassay Colletotrichum acutatum 32.6 %

Cross References

Resources Reference
ChEMBL CHEMBL2286767
PubChem 12893624