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 RBMHZXMJHZIXSR-UHFFFAOYSA-N
Smiles Oc1cc(cc(O)c1O)C(=O)OC2CCC3CCCCC3C2
InChI
InChI=1S/C17H22O5/c18-14-8-12(9-15(19)16(14)20)17(21)22-13-6-5-10-3-1-2-4-11(10)7-13/h8-11,13,18-20H,1-7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H22O5
Molecular Weight 306.35
AlogP 3.86
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 86.99
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 22.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Saccharomyces cerevisiae ATCC 7754 after 48 hr by microdilution method Saccharomyces cerevisiae 50.0 ug ml-1 Antifungal activity against Saccharomyces cerevisiae ATCC 7754 after 48 hr by microdilution method Saccharomyces cerevisiae 50.0 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL2271369
PubChem 11044977