VICTORIN D


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	YTVZGOJWFDPCMG-BOPFTXTBSA-N
Smiles	CC(C)C1OC2=C(CC(NC(=O)\C(=C\Cl)\NC(=O)C1NC(=O)C(NC(=O)C(CC(C)C(Cl)Cl)NC(=O)C(O)O)C(O)CCCN)C(=O)O)C(=O)CC2
InChI	InChI=1S/C31H45Cl3N6O12/c1-12(2)23-22(28(46)38-17(11-32)26(44)37-16(30(48)49)10-14-18(41)6-7-20(14)52-23)40-27(45)21(19(42)5-4-8-35)39-25(43)15(9-13(3)24(33)34)36-29(47)31(50)51/h11-13,15-16,19,21-24,31,42,50-51H,4-10,35H2,1-3H3,(H,36,47)(H,37,44)(H,38,46)(H,39,43)(H,40,45)(H,48,49)/b17-11-

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C31H45Cl3N6O12
Molecular Weight	800.08
AlogP	-4.41
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	10.0
Number of Rotational Bond	15.0
Polar Surface Area	295.8
Molecular species	ZWITTERION
Aromatic Rings	0.0
Heavy Atoms	52.0

Assay Description	Organism	Bioactivity
Induction of phytoalexin avenanthramide A secretion in Avena sativa Pc-2 leaf lower epidermis at 5 mg/ml after 24 hr	Avena sativa	None
Induction of phytoalexin secretion in Avena sativa Pc-2 leaf lower epidermis assessed as amount of avenanthramide D at 1 ng/ml by HPLC analysis relative to control	Avena sativa	38.4
Induction of phytoalexin secretion in Avena sativa Pc-2 leaf lower epidermis assessed as amount of avenanthramide G at 1 ng/ml by HPLC analysis relative to control	Avena sativa	84.6
Induction of phytoalexin secretion in Avena sativa Pc-2 leaf lower epidermis assessed as amount of avenanthramide L at 1 ng/ml by HPLC analysis relative to control	Avena sativa	3.0
Induction of phytoalexin secretion in Avena sativa Pc-2 leaf lower epidermis assessed as amount of avenanthramide A at 1 ng/ml by HPLC analysis relative to control	Avena sativa	100.0
Induction of electrolyte leakage in Avena sativa Pc-2 leaf lower epidermis at 1 ng/ml after 24 hr in presence of CaCl2	Avena sativa	None
Induction of phytoalexin avenanthramide A secretion in Avena sativa Pc-2 leaf lower epidermis at 1 ng/ml after 24 hr in presence of CaCl2	Avena sativa	None
Induction of electrolyte leakage in Avena sativa Pc-2 leaf lower epidermis at 1 ng/ml after 24 hr by conductivity test	Avena sativa	None
Induction of phytoalexin avenanthramide A secretion in Avena sativa Pc-2 leaf lower epidermis at 100 ng/ml after 24 hr	Avena sativa	None

Cross References

Resources	Reference
ChEMBL	CHEMBL2289056
PubChem	76323915

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).