SHATAVAROSIDE A

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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 IQBHARDQXOLZQB-JBMRQXFKSA-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]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]9OC[C@H](O)[C@H](O)[C@H]9O
InChI
InChI=1S/C44H72O16/c1-19-8-13-44(55-16-19)20(2)30-28(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)57-41-38(59-40-36(51)32(47)27(45)17-53-40)35(50)33(48)29(58-41)18-54-39-37(52)34(49)31(46)21(3)56-39/h19-41,45-52H,6-18H2,1-5H3/t19-,20-,21-,22+,23-,24+,25-,26-,27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,37+,38+,39+,40-,41+,42-,43-,44+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H72O16
Molecular Weight 857.03
AlogP 1.04
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 7.0
Polar Surface Area 235.67
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 60.0

Cross References

Resources Reference
ChEMBL CHEMBL2281925
PubChem 44203608
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