OBLONGANOSIDE F

/static/temp/default.svg Search structure
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 KZGZUWRLLUWUNP-LFHUUDKLSA-N
Smiles CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2CC=C4C5[C@](C)(O)C(=C)CC[C@@]5(CC[C@@]34C)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O
InChI
InChI=1S/C41H64O13/c1-20-10-15-41(35(49)54-34-31(48)29(46)28(45)23(18-42)52-34)17-16-38(5)21(32(41)40(20,7)50)8-9-25-37(4)13-12-26(36(2,3)24(37)11-14-39(25,38)6)53-33-30(47)27(44)22(43)19-51-33/h8,22-34,42-48,50H,1,9-19H2,2-7H3/t22-,23-,24+,25-,26+,27+,28-,29+,30-,31-,32?,33+,34+,37+,38-,39-,40-,41+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H64O13
Molecular Weight 764.94
AlogP 2.05
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 6.0
Polar Surface Area 215.83
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 54.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tobacco mosaic virus
- - - - 39.7

Cross References

Resources Reference
ChEMBL CHEMBL2269910
CONTENTS