(+/-)-PROTOLICHESTERINIC ACID

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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 WZYZDHVPSZCEEP-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCCC1OC(=O)C(=C)C1C(=O)O
InChI
InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h16-17H,2-14H2,1H3,(H,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H32O4
Molecular Weight 324.45
AlogP 5.99
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 63.6
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 23.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Athelia rolfsii
- - - - 39.33-90
Fusarium udum
- - - - 44.33-90.33
Pythium aphanidermatum
- - - - 44.33-80.33
Pythium debaryanum
- - - - 78.32-100
Rhizoctonia bataticola
- - - - 28.33-89.33
Rhizoctonia solani
- - - - 67-83.33

Cross References

Resources Reference
ChEMBL CHEMBL2227775
PubChem 221373
SureChEMBL SCHEMBL7913885
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