Cymarin

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

Identification

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Name
Cymarin
Accession Number
DB13240
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • Cymarine
Categories
UNII
UK3LS8435E
CAS number
508-77-0
Weight
Average: 548.673
Monoisotopic: 548.298532997
Chemical Formula
C30H44O9
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
1alpha-Hydroxyvitamin D5The risk or severity of ventricular arrhythmias and Cardiac Arrhythmia can be increased when 1alpha-Hydroxyvitamin D5 is combined with Cymarin.
3,5-diiodothyropropionic acidThe serum concentration of Cymarin can be increased when it is combined with 3,5-diiodothyropropionic acid.
6-Deoxyerythronolide BThe serum concentration of Cymarin can be increased when it is combined with 6-Deoxyerythronolide B.
AbaloparatideThe serum concentration of Cymarin can be increased when it is combined with Abaloparatide.
AcebutololAcebutolol may increase the bradycardic activities of Cymarin.
AcetyldigitoxinAcetyldigitoxin may increase the arrhythmogenic activities of Cymarin.
AcetyldigoxinCymarin may increase the arrhythmogenic activities of Acetyldigoxin.
Acetylsalicylic acidThe serum concentration of Cymarin can be decreased when it is combined with Acetylsalicylic acid.
AdenosineAdenosine may increase the arrhythmogenic activities of Cymarin.
AgmatineThe serum concentration of Cymarin can be increased when it is combined with Agmatine.
Additional Data Available
  • Extended Description
    Extended Description

    Extended description of the mechanism of action and particular properties of each drug interaction.

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  • Severity
    Severity

    A severity rating for each drug interaction, from minor to major.

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  • Evidence Level
    Evidence Level

    A rating for the strength of the evidence supporting each drug interaction.

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  • Action
    Action

    An effect category for each drug interaction. Know how this interaction affects the subject drug.

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Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C08859
ChemSpider
390429
ChEBI
4037
ChEMBL
CHEMBL1075788
Wikipedia
Cymarin
ATC Codes
C01AC03 — Cymarin

Clinical Trials

Clinical Trials
Not Available

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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Cardanolide-glycoside / Steroidal glycoside / 19-oxosteroid / 14-hydroxysteroid / 5-hydroxysteroid / Hydroxysteroid / Oxosteroid / Hexose monosaccharide / Glycosyl compound / O-glycosyl compound
show 26 more
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
cardenolide glycoside (CHEBI:4037) / cardanolide, Cardanolides and derivatives, Cardanolide and derivatives (C08859)

Drug created on June 23, 2017 14:38 / Updated on June 04, 2019 07:49