NAV

Cymarin

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Cymarin
DrugBank Accession Number
DB13240
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 548.673
Monoisotopic: 548.298532997
Chemical Formula
C30H44O9
Synonyms
  • Cymarine
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
DrugInteraction
Integrate drug-drug
interactions in your software
AcebutololAcebutolol may increase the arrhythmogenic activities of Cymarin.
AcetyldigitoxinAcetyldigitoxin may increase the arrhythmogenic activities of Cymarin.
Acetylsalicylic acidThe serum concentration of Cymarin can be decreased when it is combined with Acetylsalicylic acid.
AdenosineAdenosine may increase the arrhythmogenic activities of Cymarin.
AjmalineAjmaline may increase the arrhythmogenic activities of Cymarin.
Food Interactions
Not Available

Categories

ATC Codes
C01AC03 — Cymarin
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as cardenolide glycosides and derivatives. These are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Sub Class
Steroid lactones
Direct Parent
Cardenolide glycosides and derivatives
Alternative Parents
Steroidal glycosides / 19-oxosteroids / 14-hydroxysteroids / Hexoses / O-glycosyl compounds / Oxanes / Butenolides / Tertiary alcohols / Enoate esters / Secondary alcohols
show 9 more
Substituents
14-hydroxysteroid / 19-oxosteroid / 2-furanone / 5-hydroxysteroid / Acetal / Alcohol / Aldehyde / Aliphatic heteropolycyclic compound / Alpha,beta-unsaturated carboxylic ester / Carbonyl group
show 26 more
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
cardenolide glycoside (CHEBI:4037) / cardanolide, Cardanolides and derivatives, Cardanolide and derivatives (C08859)
Affected organisms
Not Available

Chemical Identifiers

UNII
UK3LS8435E
CAS number
508-77-0
InChI Key
XQCGNURMLWFQJR-ZNDDOCHDSA-N
InChI
InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17-,19+,20-,21+,22-,23+,25+,26-,27-,28+,29+,30+/m1/s1
IUPAC Name
(1R,3aS,3bR,5aS,7S,9aS,9bS,11aR)-3a,5a-dihydroxy-7-{[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-hexadecahydro-1H-cyclopenta[a]phenanthrene-9a-carbaldehyde
SMILES
[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4(O)C[C@H](CC[C@]4(C=O)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](OC)[C@H](O)[C@@H](C)O1)C1=CC(=O)OC1

References

General References
Not Available
KEGG Compound
C08859
ChemSpider
390429
ChEBI
4037
ChEMBL
CHEMBL1075788
ZINC
ZINC000008214527
Wikipedia
Cymarin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0804 mg/mLALOGPS
logP0.45ALOGPS
logP1.69Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)7.18Chemaxon
pKa (Strongest Basic)0.27Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area131.75 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity140.03 m3·mol-1Chemaxon
Polarizability58.62 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uea-0003090000-b101074f8498d15e0f8d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0000190000-b6c600f0663f0e67c9aa
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0w31-0412390000-a61bd92c06460747919e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ftb-0000290000-c6a0af635052bdeaee41
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-5900450000-5ca14ee9f9f0252f249a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-2354940000-ef46c47449303515f42b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-235.4221468
predicted
DarkChem Lite v0.1.0
[M-H]-213.63179
predicted
DeepCCS 1.0 (2019)
[M+H]+235.4831468
predicted
DarkChem Lite v0.1.0
[M+H]+215.52719
predicted
DeepCCS 1.0 (2019)
[M+Na]+235.9921468
predicted
DarkChem Lite v0.1.0
[M+Na]+221.42537
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:38 / Updated at June 12, 2020 16:53