PEDUNCULOSIDE

/static/temp/default.svg Search structure
Synonyms
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 LARPFJIXBULVPK-FBAXZNBGSA-N
Smiles C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O
InChI
InChI=1S/C36H58O10/c1-19-9-14-36(30(43)46-29-27(42)26(41)25(40)21(17-37)45-29)16-15-33(4)20(28(36)35(19,6)44)7-8-23-31(2)12-11-24(39)32(3,18-38)22(31)10-13-34(23,33)5/h7,19,21-29,37-42,44H,8-18H2,1-6H3/t19-,21-,22-,23-,24+,25-,26+,27-,28-,29+,31+,32+,33-,34-,35-,36+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H58O10
Molecular Weight 650.84
AlogP 2.32
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 5.0
Polar Surface Area 177.14
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 46.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tobacco mosaic virus
- - - - 41.5

Cross References

Resources Reference
ChEMBL CHEMBL508539
PubChem 14286954
CONTENTS