N-BENZYLRYANODINE

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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 PNCIZCMFUPZHTM-FPQFSDPFSA-N
Smiles CC(C)[C@@]1(O)[C@@H](OC(=O)c2cccn2Cc3ccccc3)[C@@]4(O)[C@@]5(C)C[C@]6(O)O[C@@]7([C@H](O)[C@@H](C)CC[C@]57O)[C@@]4(O)[C@]16C
InChI
InChI=1S/C32H41NO9/c1-18(2)29(38)24(41-23(35)21-12-9-15-33(21)16-20-10-7-6-8-11-20)30(39)25(4)17-28(37)26(29,5)32(30,40)31(42-28)22(34)19(3)13-14-27(25,31)36/h6-12,15,18-19,22,24,34,36-40H,13-14,16-17H2,1-5H3/t19-,22+,24+,25-,26-,27-,28-,29+,30+,31+,32+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H41NO9
Molecular Weight 583.67
AlogP 1.64
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 161.84
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 42.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 310 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2273043
PubChem 76327063
CONTENTS