DESMETTIANOSIDE C

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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 OZCYOSGTIIBOMU-BMPRDKEPSA-N
Smiles C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@@H]6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O)[C@H]%10O[C@@H]%11OC[C@@H](O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]7O
InChI
InChI=1S/C56H92O27/c1-21-7-12-56(73-19-21)22(2)34-29(83-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)74-50-44(71)41(68)45(33(18-60)78-50)79-53-48(46(38(65)32(17-59)77-53)80-51-43(70)39(66)36(63)30(15-57)75-51)82-52-47(40(67)37(64)31(16-58)76-52)81-49-42(69)35(62)28(61)20-72-49/h21-53,57-71H,5-20H2,1-4H3/t21-,22+,23-,24+,25-,26+,27+,28-,29+,30-,31-,32-,33-,34+,35+,36-,37+,38-,39+,40+,41-,42-,43-,44-,45+,46+,47-,48-,49+,50-,51+,52+,53+,54+,55+,56-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C56H92O27
Molecular Weight 1197.31

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1100-10200 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2296501
PubChem 76324021
CONTENTS