Synonyms
UNII N26569L9V4
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 FKBUODICGDOIGB-PFFFPCNUSA-N
Smiles C[C@@]12CC[C@@H]3[C@H](OC(=O)C3=C)[C@H]1C(=C)CC[C@H]2O
InChI
InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12+,13-,15-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H20O3
Molecular Weight 248.32
AlogP 2.33
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 0.0
Polar Surface Area 46.53
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 18.0
Assay Description Organism Bioactivity Reference
Induction of Orobanche cernua var. cumana seed germination at 10 uM after 6 days Orobanche cernua var. cumana 0.0 %

Cross References

Resources Reference
ChEMBL CHEMBL272178
FDA SRS N26569L9V4
PubChem 482788
SureChEMBL SCHEMBL1683362
ZINC ZINC06491310