ITOL A

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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 HMPXQDVZEWENGB-FATXEXJGSA-N
Smiles CC(C)[C@@]1(O)[C@H](O)[C@H]2[C@@]3(C)C[C@]4(O)O[C@H]([C@@H]5[C@H](C)CC[C@]35O)[C@@]2(O)[C@]14C
InChI
InChI=1S/C20H32O6/c1-9(2)19(24)13(21)12-15(4)8-18(23)16(19,5)20(12,25)14(26-18)11-10(3)6-7-17(11,15)22/h9-14,21-25H,6-8H2,1-5H3/t10-,11+,12+,13-,14-,15-,16+,17-,18+,19-,20-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H32O6
Molecular Weight 368.46
AlogP -0.28
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 1.0
Polar Surface Area 110.38
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 61
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 61

Cross References

Resources Reference
ChEMBL CHEMBL2269146
PubChem 24885741
CONTENTS