4,5,14,15-TETRAOXATETRACYCLO[6.4.1.1^{2,7}.1^{3,6}]PENTADECAN-13-ONE

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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 QIYMINSMCJZOFY-UHFFFAOYSA-N
Smiles O=C1C2CCCCC1C3OC2C4OOC3O4
InChI
InChI=1S/C11H14O5/c12-7-5-3-1-2-4-6(7)9-11-14-10(15-16-11)8(5)13-9/h5-6,8-11H,1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14O5
Molecular Weight 226.23
AlogP 0.96
Hydrogen Bond Acceptor 5.0
Polar Surface Area 53.99
Heavy Atoms 16.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cucumis sativus
- - - - 27.5-100
Ipomoea grandifolia
- - - - 46.5-53.6
Sorghum bicolor
- - - - 26.4-96
Urochloa decumbens
- - - - 44.1-60.2

Cross References

Resources Reference
ChEMBL CHEMBL2251709
PubChem 75040264
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