NEPODIN


Synonyms	Nepodin
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	DMLHPCALHMPJHS-UHFFFAOYSA-N
Smiles	CC(=O)c1c(C)cc2cccc(O)c2c1O
InChI	InChI=1S/C13H12O3/c1-7-6-9-4-3-5-10(15)12(9)13(16)11(7)8(2)14/h3-6,15-16H,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H12O3
Molecular Weight	216.23
AlogP	2.48
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	57.53
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	16.0

Assay Description	Organism	Bioactivity
Antifungal activity against Blumeria graminis f. sp. hordei assessed as control of barley powdery mildew treated 1 day before inoculation	Blumeria graminis f. sp. hordei	20.0 ug.mL-1
Antimycobacterial activity against Mycobacterium tuberculosis H37Rv grown on Lowenstein-Jensen solid medium assessed as growth inhibition incubated with compound dissolved in DMSO measured after 4 weeks	Mycobacterium tuberculosis H37Rv	40.3 ug.mL-1
Antimycobacterial activity against Mycobacterium tuberculosis H37Rv grown on Lowenstein-Jensen solid medium assessed as growth inhibition incubated with compound dissolved in water measured after 4 weeks	Mycobacterium tuberculosis H37Rv	84.7 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL508681
PubChem	100780
SureChEMBL	SCHEMBL1673268
ZINC	ZINC00899620

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).

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).