ITOL B-20-O-BETA-D-GLUCOPYRANOSIDE

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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 IRVIMTNNCPKYIG-DMUJUQFVSA-N
Smiles CC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@]2(O)[C@H](O)[C@H]3[C@@]4(C)C[C@]5(O)O[C@H]([C@@H]6[C@H](C)CC[C@]46O)[C@@]3(O)[C@]25C
InChI
InChI=1S/C26H42O12/c1-10-5-6-23(32)13(10)19-26(35)17-18(31)25(34,22(26,4)24(33,38-19)9-21(17,23)3)11(2)8-36-20-16(30)15(29)14(28)12(7-27)37-20/h10-20,27-35H,5-9H2,1-4H3/t10-,11?,12-,13+,14-,15+,16-,17+,18-,19-,20-,21-,22+,23-,24+,25-,26-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H42O12
Molecular Weight 546.6
AlogP -3.25
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 5.0
Polar Surface Area 209.75
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 38.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 57
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 57

Cross References

Resources Reference
ChEMBL CHEMBL2269141
PubChem 24885971
CONTENTS