BERGAPTEN

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Synonyms
UNII 4FVK84C92X
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 ...

Structure

InChI Key BGEBZHIAGXMEMV-UHFFFAOYSA-N
Smiles COc1c2C=CC(=O)Oc2cc3occc13
InChI
InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H8O4
Molecular Weight 216.19
AlogP 2.19
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 48.67
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 16.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against Bactrocera oleae exposed to compound for 12 hr assessed as insect mortality measured 72 hr post dose by petri dish exposure bioassay (Rvb = 2 +/- 2%) Bactrocera oleae None
Insecticidal activity against Bactrocera oleae exposed to 0.45 ug/cm2 compound for 12 hr assessed as insect mortality measured 72 hr post dose by petri dish exposure bioassay (Rvb = 2 +/- 2%) Bactrocera oleae None
Antifungal activity against Diaporthe ampelina assessed as growth inhibition at 30 to 300 uM after 120 hr by microplate photometric analysis Diaporthe ampelina None
Antifungal activity against Phomopsis obscurans assessed as growth inhibition at 30 uM after 120 hr by microplate photometric analysis Phomopsis obscurans 80.0 %
Fungistatic activity against Fusarium solani assessed as growth inhibition Fusarium solani 27700.0 nM
Stimulation of Colletotrichum gloeosporioides growth at 30 to 300 uM after 48 hr by microplate photometric analysis Colletotrichum gloeosporioides None
Stimulation of Colletotrichum acutatum growth at 30 uM after 48 hr by microplate photometric analysis Colletotrichum acutatum 15.0 %
Phytotoxicity against Allium cepa (onion) assessed as inhibition of mitosis in root tips at 100 uM measured on day 7 of compound treatment by microscopy Allium cepa None
Phytotoxicity against Agrostis stolonifera assessed as mortality at 333 uM after 12 days Agrostis stolonifera None
Phytotoxicity against Lactuca sativa cv. Burpee's Iceberg (lettuce) assessed as cellular leakage at 100 uM measured after incubation over 18 hr in darkness and 24 hr in light by spectrophotometry relative to control Lactuca sativa None
Phytotoxicity against Lactuca sativa cv. Burpee's Iceberg (lettuce) assessed as unbranched root tips at 10 uM after 7 days by spectrophotometry relative to control Lactuca sativa None
Phytotoxicity against Lactuca sativa cv. Burpee's Iceberg (lettuce) assessed as blunt root tips at 10 uM after 7 days by spectrophotometry relative to control Lactuca sativa None
Phytotoxicity against Lactuca sativa cv. Burpee's Iceberg (lettuce) assessed as reduction in radical length at 10 uM after 7 days by spectrophotometry relative to control Lactuca sativa None

Cross References

Resources Reference
ChEMBL CHEMBL24171
FDA SRS 4FVK84C92X
PubChem 2355
SureChEMBL SCHEMBL50066
ZINC ZINC00057731
CONTENTS