(10E,12E)-9-OXO-10,12-OCTADECADIENOIC ACID

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Search structure


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	LUZSWWYKKLTDHU-SIGMCMEVSA-N
Smiles	CCCCC\C=C\C=C\C(=O)CCCCCCCC(=O)O
InChI	InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6+,14-11+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H30O3
Molecular Weight	294.43
AlogP	5.41
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	54.37
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
Antifungal activity against Plasmopara viticola assessed as inhibition of fungal growth measured after 144 hr by 96-well microdilution assay	Plasmopara viticola	65000.0 nM
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	6.0 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	4.0 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	6.0 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	8.0 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	17.0 mm
Antifungal activity against Plasmopara viticola assessed as inhibition of fungal growth measured after 120 hr by 96-well microdilution assay	Plasmopara viticola	110000.0 nM
Antifungal activity against Phomopsis obscurans assessed as inhibition of fungal growth measured after 120 hr by 96-well microdilution assay	Phomopsis obscurans	23000.0 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	90000.0 nM
Antifungal activity against Colletotrichum fragariae assessed as inhibition of fungal growth measured after 48 hr by 96-well microdilution assay	Colletotrichum fragariae	91000.0 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	CHEMBL465240
PubChem	5283011
SureChEMBL	SCHEMBL1234585

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).