deslanoside   Click here for help

GtoPdb Ligand ID: 6806

Synonyms: Cedilanide® | desacetyl-lanatoside C
Approved drug
deslanoside is an approved drug
Compound class: Synthetic organic
Comment: Sodium/potassium-transporting ATPase inhibitor (pan). This compound was originally discovered in the leaves of Digitalis lanata, the woolly foxglove.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 19
Hydrogen bond donors 9
Rotatable bonds 10
Topological polar surface area 282.21
Molecular weight 942.48
XLogP 0.64
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES OCC1OC(OC2C(O)CC(OC2C)OC2C(O)CC(OC2C)OC2C(O)CC(OC2C)OC2CCC3(C(C2)CCC2C3CC(O)C3(C2(O)CCC3C2=CC(=O)OC2)C)C)C(C(C1O)O)O
Isomeric SMILES OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI InChI=1S/C47H74O19/c1-20-41(64-36-16-30(50)42(21(2)60-36)65-37-17-31(51)43(22(3)61-37)66-44-40(56)39(55)38(54)32(18-48)63-44)29(49)15-35(59-20)62-25-8-10-45(4)24(13-25)6-7-27-28(45)14-33(52)46(5)26(9-11-47(27,46)57)23-12-34(53)58-19-23/h12,20-22,24-33,35-44,48-52,54-57H,6-11,13-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27-,28+,29+,30+,31+,32-,33-,35+,36+,37+,38-,39+,40-,41-,42-,43-,44+,45+,46+,47+/m1/s1
InChI Key OBATZBGFDSVCJD-LALPQLPRSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes
Withdrawn drug? Yes
IUPAC Name Click here for help
4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one
International Nonproprietary Names Click here for help
INN number INN
1581 deslanoside
Synonyms Click here for help
Cedilanide® | desacetyl-lanatoside C
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-9684069
Reactome Reaction Reactome logo R-HSA-9684068
Other databases
CAS Registry No. 17598-65-1
ChEBI CHEBI:31468
ChEMBL Ligand CHEMBL1614
DrugBank Ligand DB01078
DrugCentral Ligand 813
GtoPdb PubChem SID 178103412
PubChem CID 28620
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Wikipedia Deslanoside