Solamargine

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

Identification

Generic Name
Solamargine
DrugBank Accession Number
DB12700
Background

Solamargine has been used in trials studying the treatment of Actinic Keratosis.

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 868.0588
Monoisotopic: 867.498020671
Chemical Formula
C45H73NO15
Synonyms
Not Available

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.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Sub Class
Steroidal glycosides
Direct Parent
Steroidal saponins
Alternative Parents
Diterpene glycosides / Spirosolanes and derivatives / Oligosaccharides / Azasteroids and derivatives / Delta-5-steroids / Diterpenoids / O-glycosyl compounds / Azaspirodecane derivatives / Alkaloids and derivatives / Piperidines
show 12 more
Substituents
Acetal / Alcohol / Aliphatic heteropolycyclic compound / Alkaloid or derivatives / Amine / Azacycle / Azaspirodecane / Azasteroid / Delta-5-steroid / Diterpene glycoside
show 25 more
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
azaspiro compound, oxaspiro compound, steroid (CHEBI:9185) / Steroidal alkaloids (C10819)
Affected organisms
Not Available

Chemical Identifiers

UNII
8KG991E7BN
CAS number
20311-51-7
InChI Key
MBWUSSKCCUMJHO-ZGXDEBHDSA-N
InChI
InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
IUPAC Name
(2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin]-18-eneoxy]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
SMILES
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CN1

References

General References
Not Available
KEGG Compound
C10819
PubChem Compound
73611
PubChem Substance
347828899
ChemSpider
66278
ChEBI
9185
ChEMBL
CHEMBL443114
ZINC
ZINC000252474776
Wikipedia
Solamargine

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentActinic Keratosis (AK)1

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 Solubility0.198 mg/mLALOGPS
logP1.52ALOGPS
logP1.39Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)11.89Chemaxon
pKa (Strongest Basic)9.54Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count16Chemaxon
Hydrogen Donor Count9Chemaxon
Polar Surface Area238.48 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity216.1 m3·mol-1Chemaxon
Polarizability96.28 Å3Chemaxon
Number of Rings9Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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/MSsplash10-0gb9-0400000490-e94b258e6b3dbcc9bf30
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0000000290-f8bf6756c1f71534e241
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-016s-0902030330-0ea03122b00e1c07c46d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-07vj-1500100190-637d6bf2aa0998d91268
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-5921013480-6ee04745abe6120e8460
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fu-3510283920-0c105017e93a94be0677
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-287.3885686
predicted
DarkChem Lite v0.1.0
[M-H]-279.43558
predicted
DeepCCS 1.0 (2019)
[M+H]+281.08878
predicted
DeepCCS 1.0 (2019)
[M+Na]+287.2456
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 23:40 / Updated at June 12, 2020 16:53