LANATOSIDE C

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC C01AA06
UNII 5RR3JFZ771
EPA CompTox DTXSID7023198

Structure

InChI Key JAYAGJDXJIDEKI-PTGWOZRBSA-N
Smiles CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI
InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48+,49+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C49H76O20
Molecular Weight 985.13
AlogP 0.61
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 11.0
Polar Surface Area 288.28
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 69.0

Pharmacology

Mechanism of Action Action Reference
Sodium/potassium-transporting ATPase inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 86.15-102.51
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - - 86.15-102.51
Dengue virus 1
- 500 - - -
Dengue virus 2
- 190-500 - - -
Dengue virus 3
- 500 - - -
Dengue virus 4
- 500 - - -

Target Conservation

Protein: Sodium/potassium-transporting ATPase
Description: Sodium/potassium-transporting ATPase subunit alpha-1
Organism : Homo sapiens
P05023 ENSG00000163399
Protein: Sodium/potassium-transporting ATPase
Description: Sodium/potassium-transporting ATPase subunit beta-1
Organism : Homo sapiens
P05026 ENSG00000143153
Protein: Sodium/potassium-transporting ATPase
Description: Sodium/potassium-transporting ATPase subunit alpha-3
Organism : Homo sapiens
P13637 ENSG00000105409
Protein: Sodium/potassium-transporting ATPase
Description: Sodium/potassium-transporting ATPase subunit beta-2
Organism : Homo sapiens
P14415 ENSG00000129244
Protein: Sodium/potassium-transporting ATPase
Description: Sodium/potassium-transporting ATPase subunit alpha-2
Organism : Homo sapiens
P50993 ENSG00000018625
Protein: Sodium/potassium-transporting ATPase
Description: Sodium/potassium-transporting ATPase subunit alpha-4
Organism : Homo sapiens
Q13733 ENSG00000132681

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL506569
DrugBank DB13467
FDA SRS 5RR3JFZ771
PubChem 656630
SureChEMBL SCHEMBL44110
ZINC ZINC000253387889
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