5,7-DIHYDROXY-3-METHOXY-6-C-METHYLFLAVONE 8,4'-DI-O-BETA-D-GLUCOPYRANOSIDE

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Search structure


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	IMPLZIZVOPEGNS-ZPOJWXRKSA-N
Smiles	COC1=C(Oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(C)c(O)c2C1=O)c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4
InChI	InChI=1S/C29H34O17/c1-9-15(32)14-19(36)26(41-2)24(10-3-5-11(6-4-10)42-28-22(39)20(37)17(34)12(7-30)43-28)45-25(14)27(16(9)33)46-29-23(40)21(38)18(35)13(8-31)44-29/h3-6,12-13,17-18,20-23,28-35,37-40H,7-8H2,1-2H3/t12-,13-,17-,18-,20+,21+,22-,23-,28-,29+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C29H34O17
Molecular Weight	654.57
AlogP	-1.52
Hydrogen Bond Acceptor	17.0
Hydrogen Bond Donor	10.0
Number of Rotational Bond	8.0
Polar Surface Area	274.74
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	46.0

Assay Description	Organism	Bioactivity	Reference
Cytotoxicity against Spodoptera litura cells assessed as growth inhibition at 20 mg/L after 24 hr by MTT assay relative to control	Spodoptera litura	64.4 %
Antifungal activity against Ceratocystis paradoxa assessed as mycelial growth inhibition at 100 ug/disc after 2 to 4 days by disk diffusion method relative to control	Ceratocystis paradoxa	0.0 %		Antifungal activity against Ceratocystis paradoxa assessed as mycelial growth inhibition at 100 ug/disc after 2 to 4 days by disk diffusion method relative to control	Ceratocystis paradoxa	0.0 mm
Antifungal activity against Alternaria mali assessed as mycelial growth inhibition at 100 ug/disk after 2 to 4 days by disk diffusion method relative to control	Alternaria mali	43.4 %		Antifungal activity against Alternaria mali assessed as mycelial growth inhibition at 100 ug/disk after 2 to 4 days by disk diffusion method relative to control	Alternaria mali	4.3 mm
Antifungal activity against Athelia rolfsii assessed as mycelial growth inhibition at 100 ug/disk after 2 to 4 days by disk diffusion method relative to control	Athelia rolfsii	41.4 %		Antifungal activity against Athelia rolfsii assessed as mycelial growth inhibition at 100 ug/disk after 2 to 4 days by disk diffusion method relative to control	Athelia rolfsii	4.8 mm
Antifungal activity against Magnaporthe grisea assessed as mycelial growth inhibition at 100 ug/disk after 2 to 4 days by disk diffusion method relative to control	Magnaporthe grisea	30.6 %		Antifungal activity against Magnaporthe grisea assessed as mycelial growth inhibition at 100 ug/disk after 2 to 4 days by disk diffusion method relative to control	Magnaporthe grisea	5.7 mm

Cross References

Resources	Reference
ChEMBL	CHEMBL2253068
PubChem	71489594

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).