PONASTERONE A

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Synonyms
Molecule Category Free-form
UNII 84986BG3NG
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 PJYYBCXMCWDUAZ-JJJZTNILSA-N
Smiles CC(C)CC[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
InChI
InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H44O6
Molecular Weight 464.63
AlogP 2.49
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 118.22
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 33.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Nezara viridula
- 250-280 - 200-200 -

Cross References

Resources Reference
ChEMBL CHEMBL549789
FDA SRS 84986BG3NG
PDB P1A
SureChEMBL SCHEMBL61749
ZINC ZINC04097822
CONTENTS