FLINDERSINE

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UNII 6A8PD12CKP
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 PXNMNABLQWUMCX-UHFFFAOYSA-N
Smiles CC1(C)Oc2c(C=C1)c(O)nc3ccccc23
InChI
InChI=1S/C14H13NO2/c1-14(2)8-7-10-12(17-14)9-5-3-4-6-11(9)15-13(10)16/h3-8H,1-2H3,(H,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H13NO2
Molecular Weight 227.26
AlogP 3.1
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 0.0
Polar Surface Area 42.35
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 17.0
Assay Description Organism Bioactivity Reference
Antialgal activity against Selenastrum capricornutum assessed as inhibition measured for 96 hr Selenastrum capricornutum 17800.0 nM
Antialgal activity against Selenastrum capricornutum assessed as lowest complete inhibition concentration measured for 4 days Selenastrum capricornutum 100.0 uM
Antialgal activity against Selenastrum capricornutum assessed as lowest observed effect concentration measured for 4 days Selenastrum capricornutum 10.0 uM
Antialgal activity against Pseudanabaena sp. LW397 assessed as inhibition measured for 96 hr Pseudanabaena sp. None
Antialgal activity against Pseudanabaena sp. LW397 assessed as lowest complete inhibition concentration measured for 4 days Pseudanabaena sp. 100.0 uM
Antialgal activity against Pseudanabaena sp. LW397 assessed as lowest observed effect concentration measured for 4 days Pseudanabaena sp. 100.0 uM
Antialgal activity against Planktothrix agardhii assessed as inhibition measured for 96 hr Planktothrix agardhii None
Antialgal activity against Planktothrix agardhii assessed as lowest complete inhibition concentration measured for 4 days Planktothrix agardhii 100.0 uM
Antialgal activity against Planktothrix agardhii assessed as lowest observed effect concentration measured for 4 days Planktothrix agardhii 100.0 uM
Antialgal activity against Oscillatoria perornata assessed as inhibition measured for 96 hr Oscillatoria 15900.0 nM
Antialgal activity against Oscillatoria perornata assessed as lowest observed effect concentration measured for 4 days Oscillatoria 10.0 uM
Antialgal activity against Oscillatoria perornata assessed as lowest complete inhibition concentration measured for 4 daysos Oscillatoria 100.0 uM
Antifungal activity against Colletotrichum gloeosporioides assessed as growth inhibition at 50 measured at 72 hr by 96-well microtiter assay Colletotrichum gloeosporioides 40.0 %
Antifungal activity against Colletotrichum gloeosporioides assessed as growth inhibition at 50 measured at 48 hr by 96-well microtiter assay Colletotrichum gloeosporioides 65.0 %
Antifungal activity against Phomopsis obscurans assessed as growth inhibition at 50 uM measured at 144 hr by 96-well microtiter assay Phomopsis obscurans 80.0 %
Antifungal activity against Phomopsis obscurans assessed as growth inhibition at 50 uM measured at 120 hr by 96-well microtiter assay Phomopsis obscurans 80.0 %
Antifungal activity against Colletotrichum acutatum assessed as growth inhibition at 50 to 150 uM measured up to 72 hr by 96-well microtiter assay Colletotrichum acutatum None
Antifungal activity against Colletotrichum gloeosporioides assessed as growth inhibition at 50 to 150 uM measured up to 72 hr by 96-well microtiter assay Colletotrichum gloeosporioides None
Antifungal activity against Diaporthe ampelina assessed as growth inhibition at 50 to 150 uM measured up to 120 hr by 96-well microtiter assay Diaporthe ampelina None
Antifungal activity against Colletotrichum fragariae assessed as growth inhibition at 50 to 150 uM measured up to 72 hr by 96-well microtiter assay Colletotrichum fragariae None
Antifungal activity against Phomopsis obscurans assessed as growth inhibition at 50 to 150 uM measured up to 120 hr by 96-well microtiter assay Phomopsis obscurans None
Antifungal activity against Fusarium oxysporum assessed as growth inhibition at 50 to 150 uM measured up to 72 hr by 96-well microtiter assay Fusarium oxysporum None

Cross References

Resources Reference
ChEMBL CHEMBL1507844
FDA SRS 6A8PD12CKP
PubChem 68230
SureChEMBL SCHEMBL3125149
ZINC ZINC08579393
CONTENTS