CHLOROGENIC ACID

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Search structure


Synonyms	NSC-407296
UNII	318ADP12RI
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	CWVRJTMFETXNAD-JUHZACGLSA-N
Smiles	O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C(=O)O
InChI	InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H18O9
Molecular Weight	354.31
AlogP	-0.34
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	5.0
Polar Surface Area	164.75
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	25.0

Assay Description	Organism	Bioactivity	Reference
Nematotoxic activity against freshly hatched Meloidogyne incognita J2 (root-knot nematode) isolated from tomato roots assessed as induction of nematode paralysis measured 24 hr after immersion in compound test solutions	Meloidogyne incognita	1000.0 ug.mL-1
Antifungal activity against Diplodia seriata BoF98-1 assessed as growth inhibition measured after 1 to 10 days	Diplodia seriata	24.0 %
Antifungal activity against Diplodia seriata BoF99-1 assessed as growth inhibition measured after 1 to 10 days	Diplodia seriata	24.0 %
Antifungal activity against Diplodia seriata LAT28 assessed as growth inhibition measured after 1 to 10 days	Diplodia seriata	24.0 %
Antifungal activity against Lasiodiplodia theobromae CBS116460 assessed as growth inhibition measured after 1 to 10 days	Lasiodiplodia theobromae	24.0 %
Antifungal activity against Diplodia seriata PLU03 assessed as growth inhibition measured after 1 to 10 days	Diplodia seriata	24.0 %
Antifungal activity against Diplodia mutila BRA08 assessed as growth inhibition measured after 1 to 10 days	Diplodia mutila	24.0 %
Antifungal activity against Neofusicoccum luteum CBS110299 assessed as growth inhibition measured after 1 to 10 days	Neofusicoccum luteum	14.0 %
Antifungal activity against Neofusicoccum parvum PER20 assessed as growth inhibition measured after 1 to 10 days	Neofusicoccum parvum	14.0 %
Antifungal activity against Neofusicoccum parvum Bp0014 assessed as growth inhibition measured after 1 to 10 days	Neofusicoccum parvum	14.0 %
Antifungal activity against Botryosphaeria dothidea OGE14 assessed as growth inhibition measured after 1 to 10 days relative to control	Botryosphaeria dothidea	14.0 %
Antifungal activity against Togninia minima SO21 assessed as susceptibility at 500 uM measured after 1 to 10 days	Togninia minima	None
Antibacterial activity against Ralstonia solanacearum grown on potato semi-synthetic agar medium at 5 umol/disk by paper disk method	Ralstonia solanacearum	None
Antibacterial activity against Ralstonia solanacearum grown on potato semi-synthetic agar medium at 0.5 umol/disk by paper disk method	Ralstonia solanacearum	None

Cross References

Resources	Reference
ChEMBL	CHEMBL284616
FDA SRS	318ADP12RI
PubChem	1794427
SureChEMBL	SCHEMBL19466

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).