HELIOSIDE 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 QELCQHZMSNOQKE-GCYADNSMSA-N
Smiles COc1cc(\C=C\C(=O)O[C@@H]2[C@@H](CO[C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H](OCCc4ccc(O)c(O)c4)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)[C@H]2O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)ccc1O
InChI
InChI=1S/C40H54O24/c1-55-23-11-16(3-6-19(23)43)4-7-26(47)62-34-25(15-59-37-31(52)27(48)21(45)13-57-37)61-40(56-9-8-17-2-5-18(42)20(44)10-17)36(64-38-32(53)28(49)22(46)14-58-38)35(34)63-39-33(54)30(51)29(50)24(12-41)60-39/h2-7,10-11,21-22,24-25,27-46,48-54H,8-9,12-15H2,1H3/b7-4+/t21-,22-,24+,25+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36+,37-,38-,39-,40+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H54O24
Molecular Weight 918.84
AlogP -2.65
Hydrogen Bond Acceptor 24.0
Hydrogen Bond Donor 13.0
Number of Rotational Bond 17.0
Polar Surface Area 372.36
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 64.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- 319800 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2295849
PubChem 76320398
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