CHIONOSIDE 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 FDUMKOUWARULGH-ZPPGDJOESA-N
Smiles COc1cc(\C=C\C(=O)O[C@@H]2[C@@H](CO)O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@H]2O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)ccc1O
InChI
InChI=1S/C35H46O20/c1-48-21-11-15(3-6-18(21)39)4-7-24(42)53-30-23(13-37)52-35(49-9-8-16-2-5-17(38)19(40)10-16)32(55-33-28(46)25(43)20(41)14-50-33)31(30)54-34-29(47)27(45)26(44)22(12-36)51-34/h2-7,10-11,20,22-23,25-41,43-47H,8-9,12-14H2,1H3/b7-4+/t20-,22+,23+,25-,26+,27-,28+,29+,30+,31-,32+,33-,34-,35+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H46O20
Molecular Weight 786.73
AlogP -1.42
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 11.0
Number of Rotational Bond 15.0
Polar Surface Area 313.43
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 55.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- 336010 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2296521
CONTENTS