RAC-CIS-3A,4,7,7A-TETRAHYDROISOBENZOFURAN-1,3-DIONE


UNII	W9Q4666NOS
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	KMOUUZVZFBCRAM-OLQVQODUSA-N
Smiles	O=C1OC(=O)[C@H]2CC=CC[C@@H]12
InChI	InChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2,5-6H,3-4H2/t5-,6+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C8H8O3
Molecular Weight	152.15
AlogP	0.88
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	0.0
Polar Surface Area	43.37
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	11.0

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	289.4 ug.mL-1
Fungistatic activity against Fusarium oxysporum AM 13 assessed as effect on diameter of fungal growth zone	Fusarium oxysporum	220.3 ug.mL-1
Fungistatic activity against Fusarium culmorum AM 282 assessed as effect on diameter of fungal growth zone	Fusarium culmorum	310.2 ug.mL-1
Fungistatic activity against Aspergillus ochraceus AM 456 assessed as effect on diameter of fungal growth zone	Aspergillus ochraceus	286.7 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2228342
FDA SRS	W9Q4666NOS
PubChem	98495
SureChEMBL	SCHEMBL169099

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).