ROTUNDUSIDE 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 VXHUULJXCJIBPW-HPZNVPONSA-N
Smiles COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@@H]3C=C(CO)[C@H]4[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C([C@@H]34)C(=O)OC)[C@@H](O)[C@H](O)[C@H]2O)[C@H]6[C@@H]1C=C[C@]6(O)CO
InChI
InChI=1S/C34H46O21/c1-47-28(44)14-8-51-31(21-13(14)3-4-34(21,46)11-37)55-33-27(43)25(41)23(39)18(53-33)10-49-16-5-12(6-35)19-20(16)15(29(45)48-2)9-50-30(19)54-32-26(42)24(40)22(38)17(7-36)52-32/h3-5,8-9,13,16-27,30-33,35-43,46H,6-7,10-11H2,1-2H3/t13-,16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26-,27-,30+,31+,32+,33+,34+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H46O21
Molecular Weight 790.72
AlogP -5.31
Hydrogen Bond Acceptor 21.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 14.0
Polar Surface Area 319.51
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 55.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- 217130 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2296793
PubChem 76334868
CONTENTS