CATECHIN PENTAACETATE

/static/temp/default.svg

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	BKYWAYNSDFXIPL-LOSJGSFVSA-N
Smiles	CC(=O)O[C@H]1Cc2c(OC(=O)C)cc(OC(=O)C)cc2O[C@@H]1c3ccc(OC(=O)C)c(OC(=O)C)c3
InChI	InChI=1S/C25H24O11/c1-12(26)31-18-9-21(33-14(3)28)19-11-24(35-16(5)30)25(36-22(19)10-18)17-6-7-20(32-13(2)27)23(8-17)34-15(4)29/h6-10,24-25H,11H2,1-5H3/t24-,25+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C25H24O11
Molecular Weight	500.45
AlogP	2.44
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	11.0
Polar Surface Area	140.72
Molecular species	None
Aromatic Rings	2.0
Heavy Atoms	36.0

Assay Description	Organism	Bioactivity	Reference
Antifungal activity against Fusarium oxysporum at 25 ug/ml after 96 hr by spectrophotometry	Fusarium oxysporum	None
Antifungal activity against Penicillium sp. at 12.5 to 25 ug/ml after 96 hr by spectrophotometry	Penicillium sp.	None
Antifungal activity against Aspergillus niger at 12.5 to 25 ug/ml after 96 hr by spectrophotometry	Aspergillus niger	None
Antifungal activity against Fusarium oxysporum at 12.5 to 25 ug/ml after 96 hr by spectrophotometry	Fusarium oxysporum	None
Antifungal activity against Hypocrea rufa at 12.5 to 25 ug/ml after 96 hr by spectrophotometry	Hypocrea rufa	None
Antifungal activity against Trichoderma reesei at 12.5 to 25 ug/ml after 96 hr by spectrophotometry	Trichoderma reesei	None
Bactericidal activity against Pseudomonas fluorescens at 3.1 ug/ml after 24 hr by BacLight bacterial viability fluorescence assay	Pseudomonas fluorescens	None
Bactericidal activity against Erwinia amylovora at 1.6 ug/ml after 24 hr by BacLight bacterial viability fluorescence assay	Erwinia amylovora	None
Bactericidal activity against Pectobacterium carotovorum at 3.1 ug/ml after 24 hr by BacLight bacterial viability fluorescence assay	Pectobacterium carotovorum	None
Bactericidal activity against Xanthomonas euvesicatoria at 6.3 ug/ml after 24 hr by BacLight bacterial viability fluorescence assay	Xanthomonas euvesicatoria	None
Antibacterial activity against Pectobacterium carotovorum after 24 hr by spectrophotometry	Pectobacterium carotovorum	6.3 ug.mL-1
Antibacterial activity against Erwinia amylovora after 24 hr by spectrophotometry	Erwinia amylovora	6.3 ug.mL-1
Antibacterial activity against Xanthomonas campestris pv. vesicatoria after 24 hr by spectrophotometry	Xanthomonas campestris	6.3 ug.mL-1
Antibacterial activity against Pseudomonas fluorescens after 24 hr by spectrophotometry	Pseudomonas fluorescens	6.3 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL3039154
PubChem	5315742
SureChEMBL	SCHEMBL719419
ZINC	ZINC03978820

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).