PRIEURIANIN ACETATE

/static/temp/default.svg Search structure
Synonyms
Molecule Category Free-form
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 ITIUHHJPOCVRDD-MGVQCJDMSA-N
Smiles CC[C@@H](C)[C@@H](OC(=O)C)C(=O)O[C@H]1[C@H](OC=O)[C@@H](C(=C)[C@@]2(O)C(=O)C[C@H](c3cocc3)[C@@]12C)[C@@]4(C)[C@H](CC(=O)O[C@](C)(COC(=O)C)[C@@H]4CC(=O)OC)OC(=O)O
InChI
InChI=1S/C39H50O18/c1-10-19(2)31(54-22(5)42)34(46)56-33-32(53-18-40)30(20(3)39(49)26(43)13-24(38(33,39)8)23-11-12-51-16-23)37(7)25(14-28(44)50-9)36(6,17-52-21(4)41)57-29(45)15-27(37)55-35(47)48/h11-12,16,18-19,24-25,27,30-33,49H,3,10,13-15,17H2,1-2,4-9H3,(H,47,48)/t19-,24-,25+,27+,30-,31-,32-,33+,36-,37-,38+,39-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H50O18
Molecular Weight 806.8
AlogP 2.57
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 19.0
Polar Surface Area 254.76
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 57.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Helicoverpa armigera
- - - - 67.5

Cross References

Resources Reference
ChEMBL CHEMBL510917
PubChem 44575178
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