ROTUNDUSIDE B

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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 KIKUOEUPVCWMSA-AEBSPKOPSA-N
Smiles COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)\C=C\c4cc(O)c(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]5[C@@H]1CC=C5CO
InChI
InChI=1S/C32H40O19/c1-45-29(44)15-9-47-30(21-13(8-33)3-4-14(15)21)51-32-28(43)26(41)24(39)19(50-32)11-48-31-27(42)25(40)23(38)18(49-31)10-46-20(36)5-2-12-6-16(34)22(37)17(35)7-12/h2-3,5-7,9,14,18-19,21,23-28,30-35,37-43H,4,8,10-11H2,1H3/b5-2+/t14-,18-,19-,21-,23-,24-,25+,26+,27-,28-,30+,31-,32+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H40O19
Molecular Weight 728.65
AlogP -2.03
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 13.0
Polar Surface Area 301.05
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 51.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- 31070 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2296792
PubChem 76327611
CONTENTS