GINSENOSIDE RE

/static/temp/default.svg Search structure
Synonyms
Molecule Category Free-form
UNII 46F3R0BL3I
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 PWAOOJDMFUQOKB-WCZZMFLVSA-N
Smiles C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]3C[C@]4(C)[C@H](C[C@@H](O)[C@@H]5[C@H](CC[C@@]45C)[C@](C)(CCC=C(C)C)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@]7(C)CC[C@H](O)C(C)(C)[C@H]37)[C@H](O)[C@H](O)[C@H]1O
InChI
InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,45+,46+,47+,48-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H82O18
Molecular Weight 947.15
AlogP 0.27
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 12.0
Number of Rotational Bond 12.0
Polar Surface Area 298.14
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 66.0

Cross References

Resources Reference
ChEMBL CHEMBL510095
FDA SRS 46F3R0BL3I
PubChem 441921
SureChEMBL SCHEMBL669738
CONTENTS