DIHYDROKAWAIN

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Synonyms
UNII NW8ZGW9XRZ
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 VOOYTQRREPYRIW-LBPRGKRZSA-N
Smiles COC1=CC(=O)O[C@@H](CCc2ccccc2)C1
InChI
InChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t12-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H16O3
Molecular Weight 232.28
AlogP 2.53
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
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 56.6 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of germination at 10 ppm relative to untreated control Echinochloa crus-galli 50.0 %
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 15.6 %
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 None
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 74.3 %
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 None
Herbicidal activity against Lactuca sativa cv. Great Lakes 366 (lettuce) assessed as inhibition of germination at 10 ppm relative to untreated control Lactuca sativa 25.9 %
Herbicidal activity against Lactuca sativa cv. Great Lakes 366 (lettuce) assessed as inhibition of germination at 1 ppm relative to untreated control Lactuca sativa None
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 16.2 %
Antifungal activity against Fusarium oxysporum assessed as growth inhibition at 50 ppm after 4 days relative to untreated control Fusarium oxysporum 21.7 %
Antifungal activity against Fusarium oxysporum assessed as growth inhibition at 10 ppm after 4 days relative to untreated control Fusarium oxysporum 10.1 %
Antifungal activity against Fusarium solani assessed as growth inhibition at 50 ppm after 4 days relative to untreated control Fusarium solani 38.7 %
Antifungal activity against Fusarium solani assessed as growth inhibition at 10 ppm after 4 days relative to untreated control Fusarium solani 0.0 %
Antifungal activity against Colletotrichum gloeosporioides assessed as growth inhibition at 50 ppm after 4 days relative to untreated control Colletotrichum gloeosporioides 33.3 %
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 58.9 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of root length at 1 ppm relative to untreated control Echinochloa crus-galli 53.1 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of shoot length at 10 ppm relative to untreated control Echinochloa crus-galli 61.2 %

Cross References

Resources Reference
ChEMBL CHEMBL569329
FDA SRS NW8ZGW9XRZ
PubChem 10220256
SureChEMBL SCHEMBL5672433
ZINC ZINC01608665
CONTENTS