MAKISTERONE A

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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 IJRBORPEVKCEQD-JMQWOFAPSA-N
Smiles C[C@H](C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)O
InChI
InChI=1S/C28H46O7/c1-15(24(2,3)33)11-23(32)27(6,34)22-8-10-28(35)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,15-16,18,20-23,30-35H,7-11,13-14H2,1-6H3/t15-,16+,18+,20-,21+,22+,23-,25-,26-,27-,28-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H46O7
Molecular Weight 494.66
AlogP 1.46
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 138.45
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 35.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Drosophila melanogaster
- 1380.38 - - -
Leptinotarsa decemlineata
- 1737.8 - - -
Nezara viridula
- 1380.38 - - -
Spodoptera frugiperda
- 389.05 - - -

Cross References

Resources Reference
ChEMBL CHEMBL255034
PubChem 12312690
CONTENTS