ISOCEDRELONIC 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 ZRYVYOSSJNNBPN-HZGMAUDDSA-N
Smiles CC1(C)C2[C@](C)(C=CC1=O)[C@H]3CC4[C@@H](C[C@H]5O[C@@]45C[C@]3(C)C2(O)C(=O)O)c6cocc6
InChI
InChI=1S/C25H30O6/c1-21(2)17(26)5-7-22(3)16-10-15-14(13-6-8-30-11-13)9-18-24(15,31-18)12-23(16,4)25(29,19(21)22)20(27)28/h5-8,11,14-16,18-19,29H,9-10,12H2,1-4H3,(H,27,28)/t14-,15?,16+,18+,19?,22+,23-,24-,25?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H30O6
Molecular Weight 426.5
AlogP 2.36
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 100.27
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 31.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Puccinia arachidis
- - - - 36.9-91.4

Cross References

Resources Reference
ChEMBL CHEMBL2269930
PubChem 76330500
CONTENTS