4,6,3',4'-TETRAMETHOXYAURONE

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Search structure


Synonyms	4,6,3',4'-Tetramethoxyaurone
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	CVKDSGICIOMAGA-IUXPMGMMSA-N
Smiles	COc1cc(OC)c2C(=O)\C(=C\c3ccc(OC)c(OC)c3)\Oc2c1
InChI	InChI=1S/C19H18O6/c1-21-12-9-15(24-4)18-16(10-12)25-17(19(18)20)8-11-5-6-13(22-2)14(7-11)23-3/h5-10H,1-4H3/b17-8-

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H18O6
Molecular Weight	342.34
AlogP	3.07
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	63.22
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	25.0

Assay Description	Organism	Bioactivity	Reference
Lipophilicity, log k of the compound in octanol-water by shaking-flask method	None	0.277
Antifeedant activity against Spodoptera litura in compound treated cork borer from fresh sweet potato leaves assessed as leaf disk consumed at 26.5 degC	Spodoptera litura	6.92		Antifeedant activity against Spodoptera litura in compound treated cork borer from fresh sweet potato leaves assessed as leaf disk consumed at 26.5 degC	Spodoptera litura	0.12 umol/cm2
Herbicidal activity against Paraixeris denticulata assessed as germination rate at 1000 ug/ml measured on fourth day post dose (Rvb = 100%)	Paraixeris denticulata	100.0 %
Herbicidal activity against Paraixeris denticulata assessed as germination rate at 1000 ug/ml measured on third day post dose (Rvb = 97.4 +/- 0.6%)	Paraixeris denticulata	100.0 %
Herbicidal activity against Paraixeris denticulata assessed as germination rate at 1000 ug/ml measured on second day post dose (Rvb = 76.7 +/- 0.3%)	Paraixeris denticulata	69.6 %
Herbicidal activity against Paraixeris denticulata assessed as germination rate at 1000 ug/ml measured on first day post dose (Rvb = 30.8 +/- 1.2%)	Paraixeris denticulata	20.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as germination rate at 1000 ug/ml measured on third day post dose (Rvb = 100%)	Digitaria sanguinalis	100.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as germination rate at 1000 ug/ml measured on second day post dose (Rvb = 100%)	Digitaria sanguinalis	41.4 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as germination rate at 1000 ug/ml measured on first day post dose (Rvb = 0%)	Digitaria sanguinalis	0.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) plants assessed as germination rate at 1000 ug/ml measured on second day post dose (Rvb = 100%)	Echinochloa crus-galli	100.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) plants assessed as germination rate at 1000 ug/ml measured on first day post dose (Rvb = 49.1 +/- 1.6%)	Echinochloa crus-galli	13.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) plants assessed as inhibition of seedling growth at 1000 ug/ml after 65 hr by barnyard cup test	Echinochloa crus-galli	61.3 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) plants assessed as inhibition of seedling growth at 100 ug/ml after 65 hr by barnyard cup test	Echinochloa crus-galli	0.9 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of root growth at 1000 ug/ml after 65 hr by rape cup test	Brassica rapa subsp. oleifera	77.9 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of root growth at 100 ug/ml after 65 hr by rape cup test	Brassica rapa subsp. oleifera	5.3 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of root growth at 10 ug/ml after 65 hr by rape cup test	Brassica rapa subsp. oleifera	None

Cross References

Resources	Reference
ChEMBL	CHEMBL1801772
PubChem	11186921

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).