DIDEHYDRORYANODOL

/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 VMZSULUKHWFTRZ-KPUDSNMQSA-N
Smiles CC(C)[C@@]1(O)[C@@H](O)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)C(=C)CC[C@]35O)[C@@]2(O)[C@]14C
InChI
InChI=1S/C20H30O8/c1-9(2)17(25)12(22)18(26)13(4)8-16(24)14(17,5)20(18,27)19(28-16)11(21)10(3)6-7-15(13,19)23/h9,11-12,21-27H,3,6-8H2,1-2,4-5H3/t11-,12-,13+,14+,15+,16+,17-,18-,19-,20-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H30O8
Molecular Weight 398.45
AlogP -1.7
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 7.0
Number of Rotational Bond 1.0
Polar Surface Area 150.84
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 28.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 10000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2273035
PubChem 76319855
CONTENTS