(-)-BOTRYODIPLODIN

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Search structure


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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	CLYSZQBIUYRLNX-WETFRILZSA-N
Smiles	C[C@H]1C(O)OC[C@H]1C(=O)C
InChI	InChI=1S/C7H12O3/c1-4-6(5(2)8)3-10-7(4)9/h4,6-7,9H,3H2,1-2H3/t4-,6-,7?/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C7H12O3
Molecular Weight	144.17
AlogP	-0.22
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	46.53
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	10.0

Assay Description	Organism	Bioactivity	Reference
Insecticidal activity against Ceratitis capitata 2 to 3 days old adult male flies assessed as insect mortality measured after 10 days post compound application	Ceratitis capitata	12.9 ug
Insecticidal activity against Oncopeltus fasciatus fourth-instar larvae assessed as insect mortality measured after 72 hr post compound application	Oncopeltus fasciatus	5.55 ug
Antifungal activity against Phytophthora citrophthora CECT 2353 at 0.2 mg/disk after 72 hr by paper disk agar diffusion assay	Phytophthora citrophthora	8.21 mm
Antifungal activity against Verticillium dahliae CCM 269 at 0.2 mg/disk after 72 hr by paper disk-agar diffusion assay	Verticillium dahliae	17.31 mm
Antibacterial activity against Salmonella enterica subsp. enterica serovar Typhi CECT 481 at 0.2 mg/disk after 24 hr by paper disk-agar diffusion assay	Salmonella enterica subsp. enterica serovar Typhi	16.23 mm
Antibacterial activity against Staphylococcus aureus CECT 86 at 0.2 mg/disk after 24 hr by paper disk agar diffusion assay	Staphylococcus aureus	13.53 mm

Cross References

Resources	Reference
ChEMBL	CHEMBL2251623
PubChem	11252078

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).