Details of the Drug

General Information of Drug (ID: DMRH7CV)

Drug Name

Deserpidine

Synonyms

Canescin; Canescine; Deresperine; Desepridine; Deserpidin; Deserpidina; Deserpidinum; Desmethoxyreserpine; Halmonyl; Harmonyl; Raunormin; Raunormine; Recanescin; Recanescine; Reserpidine; Tranquinil; Lilly 22641; ORETICYL 50; A-11025; Deserpidina [INN-Spanish]; Deserpidine (INN); Deserpidine [INN:BAN]; Deserpidinum [INN-Latin]; Halmonyl (TN); MD-0232; Deserpidic acid, methyl ester, 3,4,5-trimethoxybenzoate; Methyl 17alpha-methoxy-18beta-(3,4,5-trimethoxybenzoyloxy)-3beta,20alpha-yohimban-16beta-carboxylat; Methyl 17alpha-methoxy-18beta-((3,4,5-trimethoxybenzoyl)oxy)-3beta,20alpha-yohimban-16beta-carboxylate; Methyl 18beta-hydroxy-17alpha-methoxy-3beta,20alpha-yohimban-16beta-carboxylate, 3,4,5-trimethoxybenzoate (ester); Methyl (3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate; Methyl (3beta,16beta,17alpha,18beta,20alpha)-17-(methyloxy)-18-({[3,4,5-tris(methyloxy)phenyl]carbonyl}oxy)yohimban-16-carboxylate; Benz[g]indolo[2,3-a]quinolizine-1-carboxylic acid, 1,2,3,4,4a,5,7,8,-13,13b,14,14a-dodecahydro-3-hydroxy-2-methoxy-, methyl ester, 3,4,5-trimethoxybenzoate; (3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester; 11-Demethoxyreserpine; 11-Desmethoxyreserpine; 17.alpha.-Methoxy-18.beta.-[(3,4,5-trimethoxybenzoyl)oxy]-3.beta.,20.alpha.-yohimban-16.beta.-carboxylic acid methyl ester; 3-beta,20-alpha-Yohimban-16-beta-carboxylic acid, 18-beta-hydroxy-17-alpha-methoxy-, methyl ester, 3,4,5-trimethoxybenzoate (ester); 3-beta,20-alpha-Yohimban-16-beta-carboxylic acid, 18-beta-hydroxy-17-alpha-methoxy-,methyl ester, 3,4,5-trimethoxybenzoate (ester)

Indication

Disease Entry	ICD 11	Status	REF
Hypertension	BA00-BA04	Approved	[1]
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Therapeutic Class

Antihypertensive Agents

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

578.7

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C32H38N2O8
IUPAC Name: methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Canonical SMILES: CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
InChI: InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1
InChIKey: CVBMAZKKCSYWQR-WCGOZPBSSA-N

Cross-matching ID

PubChem CID: 8550
ChEBI ID: CHEBI:27478
CAS Number: 131-01-1
DrugBank ID: DB01089
TTD ID: D09HDR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Angiotensin-converting enzyme (ACE)	TTL69WB	ACE_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Hypertension

ICD Disease Classification

BA00-BA04

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Angiotensin-converting enzyme (ACE)	DTT	SLC33A1	2.62E-01	-0.01	-0.06

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

Drug-Drug Interaction (DDI) Information of This Drug

Coadministration of a Drug Treating the Disease Different from Deserpidine (Comorbidity)

DDI Drug Name	DDI Drug ID	Severity	Mechanism	Comorbidity	REF
Methylene blue	DMJAPE7	Moderate	Additive hypertensive effects by the combination of Deserpidine and Methylene blue.	Acquired methaemoglobinaemia [3A93]	[3]
Cariprazine	DMJYDVK	Moderate	Additive hypotensive effects by the combination of Deserpidine and Cariprazine.	Bipolar disorder [6A60]	[4]
Isocarboxazid	DMAF1NB	Moderate	Additive hypertensive effects by the combination of Deserpidine and Isocarboxazid.	Depression [6A70-6A7Z]	[3]
OPC-34712	DMHG57U	Moderate	Additive hypotensive effects by the combination of Deserpidine and OPC-34712.	Depression [6A70-6A7Z]	[4]
Procarbazine	DMIK367	Moderate	Additive hypertensive effects by the combination of Deserpidine and Procarbazine.	Hodgkin lymphoma [2B30]	[3]
ITI-007	DMUQ1DO	Moderate	Additive hypotensive effects by the combination of Deserpidine and ITI-007.	Insomnia [7A00-7A0Z]	[4]
Ozanimod	DMT6AM2	Moderate	Additive hypertensive effects by the combination of Deserpidine and Ozanimod.	Multiple sclerosis [8A40]	[3]
Quetiapine	DM1N62C	Moderate	Additive hypotensive effects by the combination of Deserpidine and Quetiapine.	Schizophrenia [6A20]	[4]
Aripiprazole	DM3NUMH	Moderate	Additive hypotensive effects by the combination of Deserpidine and Aripiprazole.	Schizophrenia [6A20]	[4]
Iloperidone	DM6AUFY	Moderate	Additive hypotensive effects by the combination of Deserpidine and Iloperidone.	Schizophrenia [6A20]	[4]
Paliperidone	DM7NPJS	Moderate	Additive hypotensive effects by the combination of Deserpidine and Paliperidone.	Schizophrenia [6A20]	[4]
Molindone	DMAH70G	Moderate	Additive hypotensive effects by the combination of Deserpidine and Molindone.	Schizophrenia [6A20]	[4]
Thiothixene	DMDINC4	Moderate	Additive hypotensive effects by the combination of Deserpidine and Thiothixene.	Schizophrenia [6A20]	[4]
Amisulpride	DMSJVAM	Moderate	Additive hypotensive effects by the combination of Deserpidine and Amisulpride.	Schizophrenia [6A20]	[4]
Asenapine	DMSQZE2	Moderate	Additive hypotensive effects by the combination of Deserpidine and Asenapine.	Schizophrenia [6A20]	[4]
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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: 7064).
2	Angiotensin II-induced modulation of endothelium-dependent relaxation in rabbit mesenteric resistance arteries. J Physiol. 2003 May 1;548(Pt 3):893-906.
3	De Vita VT, Hahn MA, Oliverio VT "Monoamine oxidase inhibition by a new carcinostatic agent, n-isopropyl-a-(2-methylhydrazino)-p-toluamide (MIH). (30590)." Proc Soc Exp Biol Med 120 (1965): 561-5. [PMID: 4379192]
4	Aronowitz JS, Chakos MH, Safferman AZ, Lieberman JA "Syncope associated with the combination of clozapine and enalapril." J Clin Psychopharmacol 14 (1994): 429-30. [PMID: 7884028]