OBLONGANOSIDE B

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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 FZAISUXFKLLWQD-CTMYKBMWSA-N
Smiles CC1=C(C)[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(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/C41H64O12/c1-20-10-15-41(36(49)53-35-33(48)31(46)30(45)24(18-42)51-35)17-16-39(6)22(28(41)21(20)2)8-9-26-38(5)13-12-27(37(3,4)25(38)11-14-40(26,39)7)52-34-32(47)29(44)23(43)19-50-34/h8,23-35,42-48H,9-19H2,1-7H3/t23-,24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34+,35+,38+,39-,40-,41+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H64O12
Molecular Weight 748.94
AlogP 3.27
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 6.0
Polar Surface Area 195.59
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 53.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tobacco mosaic virus
- - - - 56.4

Cross References

Resources Reference
ChEMBL CHEMBL2268499
PubChem 16216518
CONTENTS