EPOXYPRIEURIANIN ACETATE

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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 JXMBHJRGSPOCKG-KQBAXVALSA-N
Smiles CC[C@@H](C)[C@@H](OC(=O)C)C(=O)O[C@H]1[C@@H]([C@@H](C(=C)[C@@]23O[C@@H]2C[C@H](c4cocc4)[C@@]13C)[C@@]5(C)[C@H](CC(=O)O[C@](C)(COC(=O)C)[C@@H]5CC(=O)OC)OC(=O)C)C(=O)O
InChI
InChI=1S/C40H52O16/c1-11-19(2)33(53-23(6)43)36(48)54-34-31(35(46)47)32(20(3)40-28(55-40)14-25(39(34,40)9)24-12-13-50-17-24)38(8)26(15-29(44)49-10)37(7,18-51-21(4)41)56-30(45)16-27(38)52-22(5)42/h12-13,17,19,25-28,31-34H,3,11,14-16,18H2,1-2,4-10H3,(H,46,47)/t19-,25-,26+,27+,28-,31-,32-,33-,34+,37-,38-,39+,40-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H52O16
Molecular Weight 788.83
AlogP 2.74
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 18.0
Polar Surface Area 220.77
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 56.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Helicoverpa armigera
- - - - 72.8

Cross References

Resources Reference
ChEMBL CHEMBL2269073
PubChem 76330451
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