9,21-DIHYDROXYRYANODINE

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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 DHVVNSKDLZXOQU-WKOGGBBSSA-N
Smiles CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]3(O)[C@@]4(C)C[C@]5(O)O[C@@]6([C@H](O)[C@](O)(CO)CC[C@]46O)[C@@]3(O)[C@]15C
InChI
InChI=1S/C25H35NO11/c1-12(2)22(33)16(36-14(28)13-6-5-9-26-13)23(34)17(3)10-21(32)18(22,4)25(23,35)24(37-21)15(29)19(30,11-27)7-8-20(17,24)31/h5-6,9,12,15-16,26-27,29-35H,7-8,10-11H2,1-4H3/t15-,16-,17+,18+,19-,20+,21+,22-,23-,24-,25-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H35NO11
Molecular Weight 525.55
AlogP -2.12
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 5.0
Polar Surface Area 213.15
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 37.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 4900 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2273047
PubChem 76334322
CONTENTS