(+/-)-TRANS-9-BUTYRYL-CIS-3-OXABICYCLO[4.3.0]NONAN-2-ONE


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	YLTJPDQOEDOCMD-YWVKMMECSA-N
Smiles	CCCC(=O)O[C@H]1CCC[C@@H]2COC(=O)[C@H]12
InChI	InChI=1S/C12H18O4/c1-2-4-10(13)16-9-6-3-5-8-7-15-12(14)11(8)9/h8-9,11H,2-7H2,1H3/t8-,9+,11+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H18O4
Molecular Weight	226.27
AlogP	2.0
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	52.6
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	16.0

Assay Description	Organism	Bioactivity
Fungistatic activity against Penicillium citrinum AM 354 assessed as effect on diameter of fungal growth zone	Penicillium citrinum	350.0 ug.mL-1
Fungistatic activity against Fusarium tricinctum AM 16 assessed as effect on diameter of fungal growth zone	Fusarium tricinctum	111.0 ug.mL-1
Fungistatic activity against Fusarium oxysporum AM 13 assessed as effect on diameter of fungal growth zone	Fusarium oxysporum	218.6 ug.mL-1
Fungistatic activity against Fusarium culmorum AM 282 assessed as effect on diameter of fungal growth zone	Fusarium culmorum	172.8 ug.mL-1
Fungistatic activity against Aspergillus ochraceus AM 456 assessed as effect on diameter of fungal growth zone	Aspergillus ochraceus	282.5 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2228335
PubChem	76333188

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).

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).