ITOL A-14-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 RTHGNAWUIDHPTI-UYHSKGTMSA-N
Smiles CC(C)[C@@]1(O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[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@]15C
InChI
InChI=1S/C26H42O11/c1-10(2)25(33)19(36-20-16(30)15(29)14(28)12(8-27)35-20)17-21(4)9-24(32)22(25,5)26(17,34)18(37-24)13-11(3)6-7-23(13,21)31/h10-20,27-34H,6-9H2,1-5H3/t11-,12-,13+,14-,15+,16-,17+,18-,19-,20+,21-,22+,23-,24+,25-,26-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H42O11
Molecular Weight 530.61
AlogP -2.03
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 4.0
Polar Surface Area 189.52
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 37.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 54.7
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 54.7

Cross References

Resources Reference
ChEMBL CHEMBL2269142
PubChem 24885740
CONTENTS