Details of the Drug

General Information of Drug (ID: DMB3ZSK)

Drug Name

Deslanoside

Synonyms

Ceglunat; Desace; Deslanosido; Deslanosidum; Glucodigoxin; Lekozid; Sediranido; Deacetyllanatoside C; DesacetylLanatoside; Desacetyldigilanide C; Desacetyllanatoside C; Deslanatoside C; Deslanosidum C; Lanatosid C; Cedilanid-D; Desacetyl-Lanatoside C; Deslanosido [INN-Spanish]; Deslanosidum [INN-Latin]; Cedilanid-d (TN); Deslanoside (JP15/USP/INN); Deslanoside [USAN:BAN:INN:JAN]; (3beta,5beta,12beta)-3-{[beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide; 3-[(O-beta-D-glucopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxy-3beta,5beta,12beta-card-20(22)-enolide; 3beta-(O-beta-D-Glucopyranosyl-(1-4)-O-beta-D-digitoxosyl-(1-4)-O-beta-D-digitoxosyl-(1-4)-beta-D-digitoxosyloxy-12beta,14-dihydroxy-5beta,14beta-card-20(22)-enolid; 3beta-(O-beta-D-Glucopyranosyl-(1-4)-O-beta-D-digitoxosyl-(1-4)-O-beta-D-digitoxosyl-(1-4)-beta-D-digitoxosyloxy=12beta.14=dihydroxy-5beta,14beta-card-20(22)-enolid; 3beta-{[beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12beta,14-dihydroxy-5beta-card-20(22)-enolide

Indication

Disease Entry	ICD 11	Status	REF
Arrhythmia	BC9Z	Approved	[1]
Congestive cardiac insufficiency	BD1Z	Approved	[1]
Heart failure	BD10-BD13	Approved	[1]
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Therapeutic Class

Antiarrhythmic Agents

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

943.1

Logarithm of the Partition Coefficient (xlogp)

-0.3

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Half-life: The concentration or amount of drug in body reduced by one-half in 36 hours [2]
MRTD: The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 0.02424 micromolar/kg/day [3]

Chemical Identifiers

Formula: C47H74O19
IUPAC Name: 3-[(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]-2H-furan-5-one
Canonical SMILES: C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)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
InChIKey: OBATZBGFDSVCJD-LALPQLPRSA-N

Cross-matching ID

PubChem CID: 28620
ChEBI ID: CHEBI:31468
CAS Number: 17598-65-1
DrugBank ID: DB01078
TTD ID: D07TGN

Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Sodium pump subunit alpha-1 (ATP1A1)	TTWK8D0	AT1A1_HUMAN	Binder	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Arrhythmia

ICD Disease Classification

BC9Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Sodium pump subunit alpha-1 (ATP1A1)	DTT	ATP1A1	4.66E-01	1.00E-02	0.06
Sodium pump subunit alpha-1 (ATP1A1)	DTT	ATP1A1	3.31E-01	-0.03	-0.19

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6806).
2	Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
3	Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose
4	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.