DESMETHOXYYANGONIN

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Synonyms
UNII F2MBQ8QRUN
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 DKKJNZYHGRUXBS-BQYQJAHWSA-N
Smiles COC1=CC(=O)OC(=C1)\C=C\c2ccccc2
InChI
InChI=1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H12O3
Molecular Weight 228.24
AlogP 2.23
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 35.53
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 17.0
Assay Description Organism Bioactivity Reference
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of shoot length at 1 ppm relative to untreated control Echinochloa crus-galli 31.7 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of germination at 10 ppm relative to untreated control Echinochloa crus-galli 60.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of germination at 1 ppm relative to untreated control Echinochloa crus-galli 43.3 %
Herbicidal activity against Lactuca sativa cv. Great Lakes 366 (lettuce) assessed as inhibition of root length at 10 ppm relative to untreated control Lactuca sativa 63.3 %
Herbicidal activity against Lactuca sativa cv. Great Lakes 366 (lettuce) assessed as inhibition of root length at 1 ppm relative to untreated control Lactuca sativa 50.3 %
Herbicidal activity against Lactuca sativa cv. Great Lakes 366 (lettuce) assessed as inhibition of shoot length at 10 ppm relative to untreated control Lactuca sativa 82.4 %
Herbicidal activity against Lactuca sativa cv. Great Lakes 366 (lettuce) assessed as inhibition of shoot length at 1 ppm relative to untreated control Lactuca sativa 74.9 %
Herbicidal activity against Lactuca sativa cv. Great Lakes 366 (lettuce) assessed as inhibition of germination at 10 ppm relative to untreated control Lactuca sativa 59.2 %
Herbicidal activity against Lactuca sativa cv. Great Lakes 366 (lettuce) assessed as inhibition of germination at 1 ppm relative to untreated control Lactuca sativa 48.1 %
Antifungal activity against Hypocrea rufa assessed as growth inhibition at 10 ppm after 4 days relative to untreated control Hypocrea rufa 0.0 %
Antifungal activity against Hypocrea rufa assessed as growth inhibition at 50 ppm after 4 days relative to untreated control Hypocrea rufa 0.0 %
Antifungal activity against Fusarium oxysporum assessed as growth inhibition at 50 ppm after 4 days relative to untreated control Fusarium oxysporum 24.6 %
Antifungal activity against Fusarium oxysporum assessed as growth inhibition at 10 ppm after 4 days relative to untreated control Fusarium oxysporum 11.6 %
Antifungal activity against Fusarium solani assessed as growth inhibition at 50 ppm after 4 days relative to untreated control Fusarium solani 33.9 %
Antifungal activity against Fusarium solani assessed as growth inhibition at 10 ppm after 4 days relative to untreated control Fusarium solani 27.4 %
Antifungal activity against Colletotrichum gloeosporioides assessed as growth inhibition at 50 ppm after 4 days relative to untreated control Colletotrichum gloeosporioides 22.2 %
Antifungal activity against Colletotrichum gloeosporioides assessed as growth inhibition at 10 ppm after 4 days relative to untreated control Colletotrichum gloeosporioides 0.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of root length at 10 ppm relative to untreated control Echinochloa crus-galli 51.3 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of root length at 1 ppm relative to untreated control Echinochloa crus-galli 46.4 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of shoot length at 10 ppm relative to untreated control Echinochloa crus-galli 59.9 %
Antifungal activity against Athelia rolfsii assessed as growth inhibition at 1000 ppm by agar dilution method relative to control Athelia rolfsii 54.0 %
Antifungal activity against Pythium sp. assessed as growth inhibition at 1000 ppm by agar dilution method relative to control Pythium 86.0 %
Antifungal activity against Athelia rolfsii assessed as growth inhibition at 100 ppm by agar dilution method relative to control Athelia rolfsii 0.0 %
Antifungal activity against Pythium sp. assessed as growth inhibition at 100 ppm by agar dilution method relative to control Pythium 42.0 %

Cross References

Resources Reference
ChEMBL CHEMBL254218
FDA SRS F2MBQ8QRUN
PubChem 5273621
SureChEMBL SCHEMBL236641
ZINC ZINC00899562
CONTENTS