Synonyms
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 URVDQZDQPQVIGE-ZORYXUITSA-N
Smiles CC(C)[C@@]1(O)[C@@H](OC(=O)c2cc[nH]c2)[C@@]3(O)[C@]4(C)C[C@@]5(O)O[C@@]6([C@H](O)[C@@H](C)CC[C@]46O)[C@@]3(O)[C@]15C
InChI
InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-9-26-10-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)6-8-20(18,24)29/h7,9-10,12-13,15,17,26-27,29-33H,6,8,11H2,1-5H3/t13-,15+,17+,18+,19-,20-,21+,22+,23+,24+,25+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H35NO9
Molecular Weight 493.55
AlogP -0.44
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 4.0
Polar Surface Area 172.7
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 35.0
Assay Description Organism Bioactivity Reference
Activation of ryanodine receptor in sixth-instar larvae of Spodoptera litura muscle membrane assessed as induction of Ca2+ pump at 1 to 100 uM after 30 min Spodoptera litura None
Antifeedant activity against Diaprepes abbreviatus in compound treated Citrus paradisi MacFad (Rutaceae) potted plants assessed as reduction in leaf consumption measured under 12 hr sunlight exposure at 18 g/l by No-choice tests Diaprepes abbreviatus None
Antifeedant activity against Diaprepes abbreviatus in compound treated Citrus paradisi MacFad (Rutaceae) potted plants assessed as reduction in leaf consumption measured under 8 hr sunlight exposure at 18 g/l by No-choice tests Diaprepes abbreviatus None
Antifeedant activity against Diaprepes abbreviatus in compound treated Citrus paradisi MacFad (Rutaceae) potted plants assessed as reduction in leaf consumption measured under 4 hr sunlight exposure at 18 g/l by No-choice tests Diaprepes abbreviatus None
Antifeedant activity against Schistocerca americana in compound treated Citrus paradisi MacFad (Rutaceae) potted plants assessed as area consumed from leaf disk measured under different 12 hr sunlight exposure at 18 g/l by No-choice tests Schistocerca americana None
Antifeedant activity against Schistocerca americana in compound treated Citrus paradisi MacFad (Rutaceae) potted plants assessed as area consumed from leaf disk measured under different 8 hr sunlight exposure at 18 g/l by No-choice tests Schistocerca americana None
Antifeedant activity against Schistocerca americana in compound treated Citrus paradisi MacFad (Rutaceae) potted plants assessed as area consumed from leaf disk measured under different 4 hr sunlight exposure at 18 g/l by No-choice tests Schistocerca americana None
Antifeedant activity against Diaprepes abbreviatus in compound treated healthy romaine lettuce plants assessed as area consumed from leaf disk at 18 g/l by No-choice tests (2.48 +/- 0.1 cm'2) Diaprepes abbreviatus 1.46 cm2
Antifeedant activity against Diaprepes abbreviatus in compound treated healthy romaine lettuce plants assessed as area consumed from leaf disk at 18 g/l by choice tests (1.19 +/- 0.1 cm'2) Diaprepes abbreviatus 0.48 cm2
Antifeedant activity against Schistocerca americana in compound treated healthy romaine lettuce plants assessed as area consumed from leaf disk at 18 g/l by No-choice tests (3.14 +/- 0.1 cm'2) Schistocerca americana 2.35 cm2
Antifeedant activity against Schistocerca americana in compound treated healthy romaine lettuce plants assessed as area consumed from leaf disk at 18 g/l by choice tests (2.28 +/- 0.1 cm'2) Schistocerca americana 0.76 cm2
Drug metabolism in SCR-susceptible Musca domestica (house fly) assessed as unidentified metabolite intermediate Rf in exctreta at 160 ug/g after 1 hr by TLC method Musca domestica None
Drug metabolism in SCR-susceptible Musca domestica (house fly) assessed as unidentified metabolite intermediate Rf in exctreta at 160 ug/g after 4 hr by TLC method Musca domestica None
Toxicity against Blattella germanica (German cockroach) assessed as immobility Blattella germanica 0.5 ug/g
Toxicity against SCR-susceptible Musca domestica (house fly) assessed as immobility compound administered by intrathoracic injection measured 4 hr post compound treatment Musca domestica 0.3 ug/g
Toxicity against SCR-susceptible Musca domestica (house fly) assessed as immobility compound administered by intrathoracic injection 2 hr after piperonyl butoxide treatment measured 4 hr post compound treatment Musca domestica 0.09 ug/g
Toxicity in ip dosed Mus musculus Swiss-Webster (mouse) assessed as mortality measured after 24 hr Mus musculus 0.1 mg.kg-1
Displacement of [3H]ryanodine from Ca2+-ryanodine receptor in Oryctolagus cuniculus (rabbit) skeletal muscle sarcoplasmic reticulum after 80 min by competitive inhibition assay Oryctolagus cuniculus 10.0 nM
Toxicity against SCR-susceptible Musca domestica (house fly) assessed as mortality compound administered by intrathoracic injection 1 to 2 hr after piperonyl butoxide treatment measured 24 hr post compound treatment relative to ryanodine Musca domestica 100.0
Toxicity against SCR-susceptible Musca domestica (house fly) assessed as immobility compound administered by intrathoracic injection 1 to 2 hr after piperonyl butoxide treatment measured 4 hr post compound treatment relative to ryanodine Musca domestica 100.0
Binding affinity to ryanodine receptor in Mus musculus albino Swiss-Webster (mouse) brain relative to ryanodine Mus musculus 100.0
Displacement of [3H]ryanodine from Ca2+-ryanodine receptor in Oryctolagus cuniculus (rabbit) skeletal muscle sarcoplasmic reticulum after 1 hr by competitive inhibition assay in presence of ATP relative to ryanodine Oryctolagus cuniculus 100.0
Displacement of [3H]ryanodine from Ca2+-ryanodine receptor in Oryctolagus cuniculus (rabbit) skeletal muscle sarcoplasmic reticulum after 2 hr by competitive inhibition assay relative to ryanodine Oryctolagus cuniculus 100.0
Toxicity in ip dosed Mus musculus albino Swiss-Webster (mouse) brain Mus musculus 0.49 mg.kg-1
Toxicity against SCR-susceptible Musca domestica (house fly) assessed as mortality compound administered by intrathoracic injection 1 to 2 hr after piperonyl butoxide treatment measured 24 hr post compound treatment Musca domestica 0.27 mg.kg-1
Toxicity against SCR-susceptible Musca domestica (house fly) assessed as immobility compound administered by intrathoracic injection 1 to 2 hr after piperonyl butoxide treatment measured 4 hr post compound treatment Musca domestica 0.19 ug/g
Binding affinity to ryanodine receptor in Mus musculus albino Swiss-Webster (mouse) brain Mus musculus 3.3 nM
Displacement of [3H]ryanodine from Ca2+-ryanodine receptor in Oryctolagus cuniculus (rabbit) skeletal muscle sarcoplasmic reticulum after 1 hr by competitive inhibition assay in presence of ATP Oryctolagus cuniculus 3.5 nM
Displacement of [3H]ryanodine from Ca2+-ryanodine receptor in Oryctolagus cuniculus (rabbit) skeletal muscle sarcoplasmic reticulum after 2 hr by competitive inhibition assay Oryctolagus cuniculus 2.0 nM
Insecticidal activity against sixth-instar larvae of Spodoptera litura assessed as sustained body contraction at 2.4 ug/larvae after 24 hr Spodoptera litura None

Cross References

Resources Reference
ChEMBL CHEMBL2112186
PubChem 71452674