PRIEURIANIN

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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 KEIRAXFVAMECMP-VFOAQDGDSA-N
Smiles CC[C@@H](C)[C@@H](O)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]4C(=O)OC)OC(=O)C
InChI
InChI=1S/C37H48O16/c1-10-18(2)28(43)32(44)52-31-29(50-17-38)27(19(3)37(46)24(41)13-23(36(31,37)8)22-11-12-48-15-22)35(7)25(51-21(5)40)14-26(42)53-34(6,16-49-20(4)39)30(35)33(45)47-9/h11-12,15,17-18,23,25,27-31,43,46H,3,10,13-14,16H2,1-2,4-9H3/t18-,23+,25+,27-,28-,29-,30+,31+,34-,35-,36-,37-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H48O16
Molecular Weight 748.77
AlogP 1.6
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 16.0
Polar Surface Area 228.46
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 53.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Helicoverpa armigera
- - - - 57.7

Cross References

Resources Reference
ChEMBL CHEMBL3085392
PubChem 76313482
CONTENTS