OBLONGANOSIDE 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 XNXBBAVPDDPLJE-IUFVKNBISA-N
Smiles CC1=C(C)[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@@H]6O[C@H](CO)OC[C@@]6(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(CC1)C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O
InChI
InChI=1S/C38H58O10/c1-20-9-14-38(33(44)48-32-31(43)30(42)29(41)23(17-39)46-32)16-15-36(5)22(28(38)21(20)2)7-8-25-34(3)12-11-26-35(4,19-45-27(18-40)47-26)24(34)10-13-37(25,36)6/h7,23-32,39-43H,8-19H2,1-6H3/t23-,24-,25-,26+,27-,28+,29-,30+,31-,32+,34+,35+,36-,37-,38+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H58O10
Molecular Weight 674.86
AlogP 3.71
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 155.13
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 48.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tobacco mosaic virus
- - - - 10.1-80.3

Cross References

Resources Reference
ChEMBL CHEMBL2269902
CONTENTS