(4Z)-LACHNOPHYLLUM LACTONE


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	PHUPYFCPQIPDNQ-TWGQIWQCSA-N
Smiles	CCCC#C\C=C\1/OC(=O)C=C1
InChI	InChI=1S/C10H10O2/c1-2-3-4-5-6-9-7-8-10(11)12-9/h6-8H,2-3H2,1H3/b9-6-

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C10H10O2
Molecular Weight	162.19
AlogP	2.54
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	26.3
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	12.0

Assay Description	Organism	Bioactivity
Antifungal activity against Colletotrichum fragariae assessed as growth inhibition at 0.3 to 30 uM by by Ninety-Six Well microbioassay	Colletotrichum fragariae	None
Antifungal activity against Colletotrichum acutatum assessed as growth inhibition at 0.3 to 30 uM by by Ninety-Six Well microbioassay	Colletotrichum acutatum	None
Antifungal activity against Colletotrichum gloeosporioides assessed as growth inhibition at 0.3 to 30 uM by Ninety-Six Well microbioassay	Colletotrichum gloeosporioides	None
Antifungal activity against Colletotrichum fragariae assessed as growth inhibition at 10 ug/spot by direct biography	Colletotrichum fragariae	0.3 mm
Antifungal activity against Colletotrichum acutatum assessed as growth inhibition at 10 ug/spot by direct biography	Colletotrichum acutatum	0.75 mm
Antifungal activity against Colletotrichum gloeosporioides assessed as growth inhibition at 10 ug/spot by direct biography	Colletotrichum gloeosporioides	0.58 mm
Inhibition of growth of Lemna paucicostata measured after 7 days	Lemna paucicostata	104000.0 nM
Phytotoxicity against monocot dicot Lactuca sativa (lettuce) seeds assessed as inhibition of germination of seeds at 1 mg/mL after 7 days	Lactuca sativa	None
Phytotoxicity against Agrostis stolonifera seeds assessed as inhibition of germination of seeds at 1 mg/mL after 7 days	Agrostis stolonifera	None

Cross References

Resources	Reference
ChEMBL	CHEMBL2229361
PubChem	5380634
ZINC	ZINC01674393

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).