Synonyms
UNII 1POG3SCN5T
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 ZCOLJUOHXJRHDI-CMWLGVBASA-N
Smiles OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C(=COc3c2)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O
InChI
InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H20O10
Molecular Weight 432.38
AlogP 0.21
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 166.14
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 31.0
Assay Description Organism Bioactivity Reference
Drug metabolism in fourth instar larval stage of Spodoptera litura assessed in excrements after feeding diet containing compound by HPLC analysis Spodoptera litura None
Insecticidal activity against fourth instar larval stage of Spodoptera litura in glandless fresh cabbage leaves assessed as growth inhibition measured 3 days after feeding diet containing compound Spodoptera litura None
Antifeedant activity against fourth instar larval stage of Spodoptera litura on fresh cabbage leaves Spodoptera litura None

Cross References

Resources Reference
ChEMBL CHEMBL486625
FDA SRS 1POG3SCN5T
PubChem 5281377
SureChEMBL SCHEMBL62148
ZINC ZINC04097913