PIERICIDIN A

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Synonyms
Molecule Category Free-form
UNII 8VT513UJ9R
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 BBLGCDSLCDDALX-LKGBESRRSA-N
Smiles COc1nc(C\C=C(/C)\C\C=C\C(=C\[C@@H](C)[C@@H](O)\C(=C\C)\C)\C)c(C)c(O)c1OC
InChI
InChI=1S/C25H37NO4/c1-9-18(4)22(27)19(5)15-17(3)12-10-11-16(2)13-14-21-20(6)23(28)24(29-7)25(26-21)30-8/h9-10,12-13,15,19,22,27H,11,14H2,1-8H3,(H,26,28)/b12-10+,16-13+,17-15+,18-9+/t19-,22+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H37NO4
Molecular Weight 415.57
AlogP 6.18
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 71.81
Molecular species ZWITTERION
Aromatic Rings 1.0
Heavy Atoms 30.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- 3-6.03 - - -
Escherichia coli
- 234.42 - - 50
Solanum tuberosum
- 15.14 - - -

Cross References

Resources Reference
ChEMBL CHEMBL272733
FDA SRS 8VT513UJ9R
PubChem 6437838
ZINC ZINC14655907
CONTENTS