Solamargine
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
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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- 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- KEGG Compound
- C10819
- PubChem Compound
- 73611
- PubChem Substance
- 347828899
- ChemSpider
- 66278
- ChEBI
- 9185
- ChEMBL
- CHEMBL443114
- ZINC
- ZINC000252474776
- Wikipedia
- Solamargine
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data1 Completed Treatment Actinic Keratosis (AK) 1 somestatus stop reason just information to hide
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
Property Value Source Water Solubility 0.198 mg/mL ALOGPS logP 1.52 ALOGPS logP 1.39 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 11.89 Chemaxon pKa (Strongest Basic) 9.54 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 16 Chemaxon Hydrogen Donor Count 9 Chemaxon Polar Surface Area 238.48 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 216.1 m3·mol-1 Chemaxon Polarizability 96.28 Å3 Chemaxon Number of Rings 9 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 287.3885686 predictedDarkChem Lite v0.1.0 [M-H]- 279.43558 predictedDeepCCS 1.0 (2019) [M+H]+ 281.08878 predictedDeepCCS 1.0 (2019) [M+Na]+ 287.2456 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 23:40 / Updated at June 12, 2020 16:53