METHYSTICIN

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Synonyms
UNII M832AIJ6HX
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 GTEXBOVBADJOQH-FWEMWIAWSA-N
Smiles COC1=CC(=O)O[C@H](C1)\C=C\c2ccc3OCOc3c2
InChI
InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+/t11-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14O5
Molecular Weight 274.27
AlogP 1.99
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 53.99
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 20.0
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 55.0 %
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 50.0 %
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 53.1 %
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 61.2 %
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 73.3 %
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 71.1 %
Herbicidal activity against Lactuca sativa cv. Great Lakes 366 (lettuce) assessed as inhibition of germination at 10 ppm relative to untreated control Lactuca sativa 55.6 %
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 36.2 %
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 37.1 %
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 83.9 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of root length at 1 ppm relative to untreated control Echinochloa crus-galli 75.4 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of shoot length at 10 ppm relative to untreated control Echinochloa crus-galli 56.0 %

Cross References

Resources Reference
ChEMBL CHEMBL579224
FDA SRS M832AIJ6HX
PubChem 5281567
SureChEMBL SCHEMBL1393508
ZINC ZINC01608667
CONTENTS