ITOL A

/static/temp/default.svg Search structure
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 HMPXQDVZEWENGB-FATXEXJGSA-N
Smiles CC(C)[C@@]1(O)[C@H](O)[C@H]2[C@@]3(C)C[C@]4(O)O[C@H]([C@@H]5[C@H](C)CC[C@]35O)[C@@]2(O)[C@]14C
InChI
InChI=1S/C20H32O6/c1-9(2)19(24)13(21)12-15(4)8-18(23)16(19,5)20(12,25)14(26-18)11-10(3)6-7-17(11,15)22/h9-14,21-25H,6-8H2,1-5H3/t10-,11+,12+,13-,14-,15-,16+,17-,18+,19-,20-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H32O6
Molecular Weight 368.46
AlogP -0.28
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 1.0
Polar Surface Area 110.38
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 26.0
Assay Description Organism Bioactivity Reference
Cytotoxicity against Homo sapiens (human) HL60 cells at 10 uM by MTT assay Homo sapiens None
Cytotoxicity against Homo sapiens (human) KB cells at 10 uM by MTT assay Homo sapiens None
Cytotoxicity against Homo sapiens (human) Bel7402 cells at 10 uM by MTT assay Homo sapiens None
Cytotoxicity against Homo sapiens (human) BGC823 cells at 10 uM by MTT assay Homo sapiens None
Inhibition of COX2 (unknown origin)-mediated PGE2 production at 10 uM Homo sapiens 61.0 %
Insecticidal activity against Heliothis armigera larvae reared on artificial diet assessed as growth inhibition after 72 hr Helicoverpa armigera None
Insecticidal activity against Spodoptera exigua larvae reared on artificial diet assessed as mortality rate after 72 hr Spodoptera exigua 28.62 ug.mL-1 Insecticidal activity against Spodoptera exigua larvae reared on artificial diet assessed as mortality rate after 72 hr Spodoptera exigua 67.68 ug ml-1
Insecticidal activity against Spodoptera exigua larvae reared on artificial diet assessed as mortality rate at 96.88 ppm after 72 hr Spodoptera exigua 96.0 %
Insecticidal activity against Spodoptera exigua larvae reared on artificial diet assessed as mortality rate at 73.63 ppm after 72 hr Spodoptera exigua 94.0 %
Insecticidal activity against Spodoptera exigua larvae reared on artificial diet assessed as mortality rate at 56.19 ppm after 72 hr Spodoptera exigua 83.0 %
Insecticidal activity against Spodoptera exigua larvae reared on artificial diet assessed as mortality rate at 42.63 ppm after 72 hr Spodoptera exigua 73.0 %
Insecticidal activity against Spodoptera exigua larvae reared on artificial diet assessed as mortality rate at 32 ppm after 72 hr Spodoptera exigua 56.0 %
Contact toxicity against macropterous female Sogatella furcifera applied topically measured per insect Sogatella furcifera 2.0 ug
Contact toxicity against macropterous female Nilaparvata lugens (brown planthopper) applied topically measured per insect Nilaparvata lugens 2.0 ug
Contact toxicity against third-instar larval stage of Spodoptera litura applied topically measured per insect Spodoptera litura 0.22 ug
Contact toxicity against third-instar larval stage of Plutella xylostella (diamondback moth) applied topically measured per insect Plutella xylostella 0.22 ug
Antifeedant activity against fourth-instar nymph stage of Nilaparvata lugens (brown planthopper) in tillering to booting period rice seedlings Nilaparvata lugens 34.8 ug ml-1
Antifeedant activity against fourth-instar nymph stage of Sogatella furcifera in tillering to booting period rice seedlings Sogatella furcifera 29.3 ug ml-1
Antifeedant activity against third-instar larval stage of Plutella xylostella (diamondback moth) in cabbage mustard leaves Plutella xylostella 22.5 ug ml-1
Antifeedant activity against third-instar larval stage of Spodoptera litura in cabbage mustard leaves Spodoptera litura 47.5 ug ml-1

Cross References

Resources Reference
ChEMBL CHEMBL2269146
PubChem 24885741
CONTENTS