ISOARAGOSIDE

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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 PAEYNMRPKFXABW-ANTZXPAXSA-N
Smiles OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(=O)\C=C\c3ccc(O)cc3)O[C@@H](OCCc4ccc(O)c(O)c4)[C@@H]2O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@@H]1O
InChI
InChI=1S/C34H44O19/c35-12-21-25(42)27(44)29(46)33(50-21)52-30-26(43)22(14-48-23(40)8-4-15-1-5-17(36)6-2-15)51-34(47-10-9-16-3-7-18(37)19(38)11-16)31(30)53-32-28(45)24(41)20(39)13-49-32/h1-8,11,20-22,24-39,41-46H,9-10,12-14H2/b8-4+/t20-,21+,22+,24-,25+,26+,27-,28+,29+,30-,31+,32-,33-,34+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H44O19
Molecular Weight 756.7
AlogP -1.4
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 11.0
Number of Rotational Bond 14.0
Polar Surface Area 304.2
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 53.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Mus musculus
- 307550 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2296522
PubChem 76327578
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