VALIDAMYCIN

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Synonyms
Molecule Category Free-form
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 ...

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
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