LIMONIN

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Synonyms
Molecule Category Free-form
UNII L0F260866S
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 KBDSLGBFQAGHBE-MSGMIQHVSA-N
Smiles CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]4CC[C@@]5(C)[C@@H](OC(=O)[C@H]6O[C@@]56[C@]4(C)C(=O)C[C@@H]13)c7cocc7
InChI
InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H30O8
Molecular Weight 470.51
AlogP 1.45
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 1.0
Polar Surface Area 104.57
Heavy Atoms 34.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Puccinia arachidis
- - - - -15.7-67.7

Cross References

Resources Reference
ChEMBL CHEMBL517449
FDA SRS L0F260866S
PubChem 179651
SureChEMBL SCHEMBL320315
CONTENTS