VALIDAMYCIN

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Search structure


Synonyms	Validamycin
UNII	313E9620QS
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	JARYYMUOCXVXNK-CSLFJTBJSA-N
Smiles	OC[C@H]1C[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O
InChI	InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H35NO13
Molecular Weight	497.49
AlogP	-5.77
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	12.0
Number of Rotational Bond	7.0
Polar Surface Area	253.01
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	34.0

Assay Description	Organism	Bioactivity	Reference
Fungicidal activity against Rhizoctonia solani infected drug-pretreated cucumber two seeded leaves assessed as decrease in disease index at 3% AS formulation (acetone Rvb = 2.22 +/-0.79%)	Rhizoctonia solani	93.68 %
Antifungal activity against Corticium sasaki infected compound pre-treated rice plant seedlings through soil application of fungus assessed as rice sheath blight disease control efficacy at 50 ug/mL under greenhouse conditions	Corticium	100.0 %
Antifungal activity against Corticium sasaki infected compound pre-treated rice plant seedlings through soil application of fungus assessed as rice sheath blight disease control efficacy at 5 ug/mL under greenhouse conditions	Corticium	75.0 %
In vivo antifungal activity against Rhizoctonia solani infected rice seedlings assessed as control of rice sheath blight disease development at 5 ug/ml treated 1 day before spore inoculation measured 3-7 days after inoculation	Rhizoctonia solani	70.0 %
In vivo antifungal activity against Rhizoctonia solani infected rice seedlings assessed as control of rice sheath blight disease development at 50 ug/ml treated 1 day before spore inoculation measured 3-7 days after inoculation	Rhizoctonia solani	100.0 %
Growth inhibition of Rhizoctonia solani AG-1 IA at 1 ug/ml after 24 hr	Rhizoctonia solani AG-1 IA	None
Growth inhibition of Rhizoctonia solani AG-1 IA at 25 ug/ml after 24 hr	Rhizoctonia solani AG-1 IA	17.0 %
Growth inhibition of Rhizoctonia solani AG-1 IA at 10 ug/ml after 24 hr	Rhizoctonia solani AG-1 IA	5.7 %
Growth inhibition of Rhizoctonia solani AG-1 IA at 50 ug/ml after 24 hr	Rhizoctonia solani AG-1 IA	22.6 %
Growth inhibition of Rhizoctonia solani AG-1 IA at 100 ug/ml after 24 hr	Rhizoctonia solani AG-1 IA	34.0 %
Growth inhibition of Rhizoctonia solani AG-1 IA at 200 ug/ml after 24 hr	Rhizoctonia solani AG-1 IA	45.2 %
Antifungal activity against mepronil-resistant Rhizoctonia solani JSR3 after 2 days	Rhizoctonia solani	0.14 ug.mL-1
Antifungal activity against mepronil-resistant Rhizoctonia solani JSR2 after 2 days	Rhizoctonia solani	0.18 ug.mL-1
Antifungal activity against mepronil-resistant Rhizoctonia solani JSR1 after 2 days	Rhizoctonia solani	0.16 ug.mL-1
Antifungal activity against mepronil-sensitive wild type Rhizoctonia solani JS7 after 2 days	Rhizoctonia solani	0.18 ug.mL-1
Antifungal activity against mepronil-resistant Rhizoctonia solani ZJR2 after 2 days	Rhizoctonia solani	0.09 ug.mL-1
Antifungal activity against mepronil-resistant Rhizoctonia solani ZJR3 after 2 days	Rhizoctonia solani	0.1 ug.mL-1
Antifungal activity against mepronil-resistant Rhizoctonia solani ZJR1 after 2 days	Rhizoctonia solani	0.08 ug.mL-1
Antifungal activity against mepronil-sensitive wild type Rhizoctonia solani ZJ-1 after 2 days	Rhizoctonia solani	0.09 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL1923413
FDA SRS	313E9620QS
PubChem	443629
SureChEMBL	SCHEMBL3121491

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).