BERBERRUBINE

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Search structure


Synonyms	Berberrubine
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	GLYPKDKODVRYGP-UHFFFAOYSA-O
Smiles	COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1O
InChI	InChI=1S/C19H15NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,6-9H,4-5,10H2,1H3/p+1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H16NO4
Molecular Weight	322.33
AlogP	3.74
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	51.8
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	24.0

Assay Description	Organism	Bioactivity	Reference
Herbicidal activity against Lemna minor (common duckweed) at 1 ppm after 9 days relative to control	Lemna minor	0.0 %
Herbicidal activity against Agrostis stolonifera var. palustris at 1 ppm after 9 days relative to control	Agrostis stolonifera var. palustris	0.0 %
Antifungal activity against Ustilago maydis on rice plant at 25 ppm after 24 hr	Ustilago maydis	0.0 %
Antifungal activity against Phytophthora infestans on rice plant at 25 ppm after 24 hr	Phytophthora infestans	0.0 %
Antifungal activity against Magnaporthe oryzae on rice plant at 25 ppm after 24 hr	Magnaporthe oryzae	0.0 %
Antifungal activity against Rhizoctonia solani on rice plant at 25 ppm after 24 hr	Rhizoctonia solani	0.0 %
Antifungal activity against Zymoseptoria tritici on wheat plant at 25 ppm after 24 hr	Zymoseptoria tritici	0.0 %
Antifungal activity against Phaeosphaeria nodorum on wheat plant at 25 ppm after 24 hr	Phaeosphaeria nodorum	0.0 %
Antifungal activity against Puccinia recondita on wheat plant assessed as disease control at 100 ppm after 24 hr	Puccinia recondita	0.0 %
Antifungal activity against Phytophthora infestans on potato plant assessed as disease control at 100 ppm after 24 hr	Phytophthora infestans	0.0 %
Antifungal activity against Phaeosphaeria nodorum on wheat plant assessed as disease control at 100 ppm after 24 hr	Phaeosphaeria nodorum	0.0 %
Antifungal activity against Blumeria graminis f. sp. tritici on wheat plant assessed as disease control at 100 ppm after 24 hr	Blumeria graminis f. sp. tritici	0.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL203135
PubChem	72704
SureChEMBL	SCHEMBL910779
ZINC	ZINC01621671

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).