KAVAIN

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Synonyms
UNII W1ES06373M
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 XEAQIWGXBXCYFX-GUOLPTJISA-N
Smiles COC1=CC(=O)O[C@H](C1)\C=C\c2ccccc2
InChI
InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+/t12-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H14O3
Molecular Weight 230.26
AlogP 2.22
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 None
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of germination at 10 ppm relative to untreated control Echinochloa crus-galli 46.7 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of germination at 1 ppm relative to untreated control Echinochloa crus-galli 46.7 %
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 62.6 %
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 59.9 %
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 86.1 %
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 75.9 %
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 51.9 %
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 17.4 %
Antifungal activity against Fusarium oxysporum assessed as growth inhibition at 10 ppm after 4 days relative to untreated control Fusarium oxysporum 0.0 %
Antifungal activity against Fusarium solani assessed as growth inhibition at 50 ppm after 4 days relative to untreated control Fusarium solani 29.0 %
Antifungal activity against Fusarium solani assessed as growth inhibition at 10 ppm after 4 days relative to untreated control Fusarium solani 29.0 %
Antifungal activity against Colletotrichum gloeosporioides assessed as growth inhibition at 50 ppm after 4 days relative to untreated control Colletotrichum gloeosporioides 0.0 %
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 46.9 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of root length at 1 ppm relative to untreated control Echinochloa crus-galli 39.7 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of shoot length at 10 ppm relative to untreated control Echinochloa crus-galli 47.6 %

Cross References

Resources Reference
ChEMBL CHEMBL578607
FDA SRS W1ES06373M
PubChem 5281565
SureChEMBL SCHEMBL515202
ZINC ZINC01703459
CONTENTS