ZHONGSHENGMYCIN


Molecule Category	Free-form
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	VMFXMTJCTSYHCF-HHQUSWFZSA-N
Smiles	CCCCCCN[C@@H]1[C@H](O)[C@@H](OC(=O)N)[C@@H](CO)OC1\N=C/2\NC3C(O)CNC(=O)C3N2
InChI	InChI=1S/C19H34N6O7/c1-2-3-4-5-6-21-13-14(28)15(32-18(20)30)10(8-26)31-17(13)25-19-23-11-9(27)7-22-16(29)12(11)24-19/h9-15,17,21,26-28H,2-8H2,1H3,(H2,20,30)(H,22,29)(H2,23,24,25)/t9?,10-,11?,12?,13-,14+,15+,17?/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H34N6O7
Molecular Weight	458.51
AlogP	-1.62
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	10.0
Polar Surface Area	199.79
Molecular species	BASE
Aromatic Rings	0.0
Heavy Atoms	32.0

Assay Description	Organism	Bioactivity
Fungicidal activity against Sclerotinia sclerotiorum in cucumber plant two seed leaves stage assessed as inhibition of mycelial growth at 500 ug/mL at 18 to 30 degC and above 80%RH relative to control	Sclerotinia sclerotiorum	84.4 %
Fungicidal activity against Pseudoperonospora cubensis in cucumber plant two seed leaves stage assessed as inhibition of mycelial growth at 500 ug/mL at 18 to 30 degC and above 80%RH relative to control	Pseudoperonospora cubensis	62.6 %
Fungicidal activity against Ascochyta citrallina in cucumber plant two seed leaves stage assessed as inhibition of mycelial growth at 500 ug/mL at 18 to 30 degC and above 80%RH relative to control	Ascochyta	100.0 %
Fungicidal activity against Pseudomonas syringae pv. lachrymans in cucumber plant two seed leaves stage assessed as inhibition of mycelial growth at 500 ug/mL at 18 to 30 degC and above 80%RH relative to control	Pseudomonas syringae pv. lachrymans	69.7 %
Fungicidal activity against Corynespora cassiicola in cucumber plant two seed leaves stage assessed as inhibition of mycelial growth at 500 ug/mL at 18 to 30 degC and above 80%RH relative to control	Corynespora cassiicola	90.2 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2229057
PubChem	76318714

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).