SMILAGENIN3-O-[BETA-D-GLUCOPYRANOSYL-(1->2)-O-BETA-D-GALACTOPYRANOSIDE]

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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 MMTWXUQMLQGAPC-KZPUBUMNSA-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](O)[C@H]7O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O
InChI
InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19+,20-,21+,22-,23+,24+,25+,26-,27-,28+,29+,30-,31+,32+,33-,34-,35+,36-,37+,38+,39-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H64O13
Molecular Weight 740.92
AlogP 1.39
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 6.0
Polar Surface Area 196.98
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 52.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3500-16500 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2296500
PubChem 76316678
CONTENTS