(9S,10E,12Z)-9-HYDROXY-10,12-OCTADECADIENOIC ACID

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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 NPDSHTNEKLQQIJ-UINYOVNOSA-N
Smiles CCCCC\C=C/C=C/[C@@H](O)CCCCCCCC(=O)O
InChI
InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+/t17-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H32O3
Molecular Weight 296.44
AlogP 5.31
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 14.0
Polar Surface Area 57.53
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 21.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Fusarium oxysporum assessed as inhibition of fungal growth measured after 72 hr by 96-well microdilution assay Fusarium oxysporum 333000.0 nM
Antifungal activity against Colletotrichum gloeosporioides assessed as inhibition of fungal growth measured after 72 hr by 96-well microdilution assay Colletotrichum gloeosporioides 333000.0 nM
Antifungal activity against Colletotrichum fragariae assessed as inhibition of fungal growth measured after 72 hr by 96-well microdilution assay Colletotrichum fragariae 333000.0 nM
Antifungal activity against Colletotrichum acutatum assessed as inhibition of fungal growth measured after 72 hr by 96-well microdilution assay Colletotrichum acutatum 333000.0 nM
Antifungal activity against Botryotinia fuckeliana assessed as inhibition of fungal growth measured after 72 hr by 96-well microdilution assay Botryotinia fuckeliana 333000.0 nM
Growth stimulation of Fusarium oxysporum at 333 uM after 24 to 72 hr by 96-well microdilution assay Fusarium oxysporum None
Growth stimulation of Colletotrichum gloeosporioides at 333 uM after 24 to 72 hr by 96-well microdilution assay Colletotrichum gloeosporioides None
Growth stimulation of Colletotrichum fragariae at 333 uM after 24 to 72 hr by 96-well microdilution assay Colletotrichum fragariae None
Growth stimulation of Colletotrichum gloeosporioides up to 100 uM after 24 to 72 hr by 96-well microdilution assay Colletotrichum gloeosporioides None
Growth stimulation of Colletotrichum fragariae up to 100 uM after 24 to 72 hr by 96-well microdilution assay Colletotrichum fragariae None
Antifungal activity against Plasmopara viticola assessed as inhibition of fungal growth measured after 144 hr by 96-well microdilution assay Plasmopara viticola None Antifungal activity against Plasmopara viticola assessed as inhibition of fungal growth measured after 144 hr by 96-well microdilution assay Plasmopara viticola 100000.0 nM
Antifungal activity against Phomopsis obscurans assessed as inhibition of fungal growth measured after 144 hr by 96-well microdilution assay Phomopsis obscurans None
Antifungal activity against Colletotrichum acutatum assessed as inhibition of fungal growth at 90 uM measured after 72 hr by 96-well microdilution assay Colletotrichum acutatum 37.0 %
Antifungal activity against Colletotrichum acutatum assessed as inhibition of fungal growth at 90 uM measured after 48 hr by 96-well microdilution assay Colletotrichum acutatum 79.0 %
Antifungal activity against Colletotrichum gloeosporioides assessed as inhibition of fungal growth at 20 ug measured after 4 to 5 days by direct bioautography Colletotrichum gloeosporioides 3.0 mm
Antifungal activity against Colletotrichum gloeosporioides assessed as inhibition of fungal growth at 80 ug measured after 4 to 5 days by direct bioautography Colletotrichum gloeosporioides 7.0 mm
Antifungal activity against Colletotrichum fragariae assessed as inhibition of fungal growth at 20 ug measured after 4 to 5 days by direct bioautography Colletotrichum fragariae 6.0 mm
Antifungal activity against Colletotrichum fragariae assessed as inhibition of fungal growth at 80 ug measured after 4 to 5 days by direct bioautography Colletotrichum fragariae 10.0 mm
Antifungal activity against Colletotrichum acutatum assessed as inhibition of fungal growth at 20 ug measured after 4 to 5 days by direct bioautography Colletotrichum acutatum 5.0 mm
Antifungal activity against Colletotrichum acutatum assessed as inhibition of fungal growth at 80 ug measured after 4 to 5 days by direct bioautography Colletotrichum acutatum 19.0 mm
Antifungal activity against Plasmopara viticola assessed as inhibition of fungal growth measured after 120 hr by 96-well microdilution assay Plasmopara viticola 333000.0 nM
Antifungal activity against Phomopsis obscurans assessed as inhibition of fungal growth measured after 120 hr by 96-well microdilution assay Phomopsis obscurans 10000.0 nM
Antifungal activity against Fusarium oxysporum assessed as inhibition of fungal growth measured after 48 hr by 96-well microdilution assay Fusarium oxysporum 333000.0 nM
Antifungal activity against Colletotrichum acutatum assessed as inhibition of fungal growth measured after 48 hr by 96-well microdilution assay Colletotrichum acutatum 333000.0 nM
Antifungal activity against Botryotinia fuckeliana assessed as inhibition of fungal growth measured after 48 hr by 96-well microdilution assay Botryotinia fuckeliana 333000.0 nM
Antifungal activity against Colletotrichum fragariae assessed as inhibition of fungal growth measured after 48 hr by 96-well microdilution assay Colletotrichum fragariae 333000.0 nM
Antifungal activity against Colletotrichum gloeosporioides assessed as inhibition of fungal growth measured after 48 hr by 96-well microdilution assay Colletotrichum gloeosporioides 333000.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL1230670
PDB 9HO
PubChem 5312830
SureChEMBL SCHEMBL3188979
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