FISCHERELLIN A


Synonyms	Fischerellin A
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	ZUKZUVCEHJTXBB-UYKZWLSQSA-N
Smiles	CCCCCC#CC#C\C=C\CC(C)C[C@@H]1C[C@H](C)\C(=C/2\C(=O)C(C)N(C)C2=O)\N1N
InChI	InChI=1S/C26H37N3O2/c1-6-7-8-9-10-11-12-13-14-15-16-19(2)17-22-18-20(3)24(29(22)27)23-25(30)21(4)28(5)26(23)31/h14-15,19-22H,6-9,16-18,27H2,1-5H3/b15-14+,24-23+/t19?,20-,21?,22+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C26H37N3O2
Molecular Weight	423.59
AlogP	4.98
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	66.64
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	31.0

Assay Description	Organism	Bioactivity
Herbicidal activity against Lemna minor (common duckweed) at 100 uM	Lemna minor	74.0 %
Inhibition of PS2 at 100 uM	None	98.0 %
Herbicidal activity against Lemna minor (common duckweed) at 50 uM	Lemna minor	44.0 %
Inhibition of PS2 at 50 uM	None	60.0 %
Antimicrobial activity against Scenedesmus subspicatus SAG 86.81 assessed as growth inhibition	Desmodesmus subspicatus	500.0 nM
Antimicrobial activity against Acutodesmus obliquus SAG 276-1 assessed as growth inhibition	Acutodesmus obliquus	500.0 nM
Antimicrobial activity against cyanobacteria Synechococcus PCC 6911 assessed as growth inhibition	Synechococcus	500.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2071362
PubChem	70684691

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).