CYNODONTIN


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	NFQXCHAJWVRYND-UHFFFAOYSA-N
Smiles	Cc1cc(O)c2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O
InChI	InChI=1S/C15H10O6/c1-5-4-8(18)11-12(13(5)19)15(21)10-7(17)3-2-6(16)9(10)14(11)20/h2-4,16-19H,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H10O6
Molecular Weight	286.24
AlogP	2.33
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	0.0
Polar Surface Area	115.06
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	21.0

Assay Description	Organism	Bioactivity
Phytotoxicity in Lactuca sativa (lettuce) assessed as seed germination at 250 mg/mL applied as seed dressings after 8 to 14 days (Rvb = 90 +/- 5.3%)	Lactuca sativa	96.7 %
Phytotoxicity in Brassica oleracea var. italica assessed as seed germination at 250 mg/mL applied as seed dressings after 8 to 14 days (Rvb = 97.3 +/- 1.2%)	Brassica oleracea var. italica	96.7 %
Phytotoxicity in Brassica oleracea (broccoli) assessed as seed germination at 250 mg/mL applied as seed dressings after 8 to 14 days (Rvb = 90.7 +/- 4.2%)	Brassica oleracea	88.0 %
Phytotoxicity in Brassica oleracea (cabbage) assessed as seed germination at 250 mg/mL applied as seed dressings after 8 to 14 days (Rvb = 90 +/- 5.3%)	Brassica oleracea	89.3 %
Phytotoxicity in Solanum melongena (eggplant) assessed as seed germination at 250 mg/mL applied as seed dressings after 8 to 14 days (Rvb = 84.7 +/- 2.3%)	Solanum melongena	82.7 %
Phytotoxicity in Cucumis melo (muskmelon) assessed as seed germination at 250 mg/mL applied as seed dressings after 8 to 14 days (Rvb = 90 +/- 2%)	Cucumis melo	90.7 %
Phytotoxicity in Cucumis sativus (cucumber) assessed as seed germination at 250 mg/mL applied as seed dressings after 8 to 14 days (Rvb = 94.7 +/- 1.2%)	Cucumis sativus	94.0 %
Phytotoxicity in Capsicum annuum (pepper) assessed as seed germination at 250 mg/mL applied as seed dressings after 8 to 14 days (Rvb = 84.7 +/- 4.6%)	Capsicum annuum	84.7 %
Phytotoxicity in Solanum lycopersicum (tomato) assessed as seed germination at 250 mg/mL applied as seed dressings after 8 to 14 days (Rvb = 94 +/- 2%)	Solanum lycopersicum	95.3 %
Antifungal activity against Botryotinia fuckeliana assessed as inhibition of conidia germination at 1 to 10 ug/mL after 5 hr by light adverse phase microscopic analysis	Botryotinia fuckeliana	None
Antifungal activity against Verticillium dahliae assessed as mycelial growth inhibition after 4 to 8 days	Verticillium dahliae	11.54 ug ml-1
Antifungal activity against Sclerotinia sclerotiorum assessed as mycelial growth inhibition after 4 to 8 days	Sclerotinia sclerotiorum	5.52 ug ml-1
Antifungal activity against Sclerotinia minor assessed as mycelial growth inhibition after 4 to 8 days	Sclerotinia minor	4.31 ug ml-1
Antifungal activity against Botryotinia fuckeliana assessed as mycelial growth inhibition after 4 to 8 days	Botryotinia fuckeliana	5.25 ug ml-1

Cross References

Resources	Reference
ChEMBL	CHEMBL1968934
PubChem	10148
SureChEMBL	SCHEMBL9172388
ZINC	ZINC04995654

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).