NAV

Steviolbioside

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

Identification

Generic Name
Steviolbioside
DrugBank Accession Number
DB12434
Background

Steviolbioside has been used in trials studying the treatment of HIV-1 Infection.

Type
Small Molecule
Groups
Approved, Investigational
Structure
3D
Similar Structures
Weight
Average: 642.739
Monoisotopic: 642.32514167
Chemical Formula
C32H50O13
Synonyms
  • STB
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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.
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 steviol glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically linked to a steviol (a diterpenoid based on a 13-Hydroxykaur-16-en-18-oic acid) moiety.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Prenol lipids
Sub Class
Terpene glycosides
Direct Parent
Steviol glycosides
Alternative Parents
Kaurane diterpenoids / Fatty acyl glycosides of mono- and disaccharides / O-glycosyl compounds / Disaccharides / Oxanes / Secondary alcohols / Polyols / Oxacyclic compounds / Monocarboxylic acids and derivatives / Carboxylic acids
show 5 more
Substituents
Acetal / Alcohol / Aliphatic heteropolycyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Disaccharide / Diterpenoid / Fatty acyl / Fatty acyl glycoside
show 16 more
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
07GV37SOFN
CAS number
41093-60-1
InChI Key
OMHUCGDTACNQEX-OSHKXICASA-N
InChI
InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1
IUPAC Name
(1R,4S,5R,9S,10R,13S)-13-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid
SMILES
C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13CC(=C)[C@@](C1)(CC[C@@H]23)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O

References

General References
Not Available
PubChem Compound
16401639
PubChem Substance
347828676
ChemSpider
10209449
ChEBI
145030
PDBe Ligand
JC6
PDB Entries
7erx

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 Solubility1.37 mg/mLALOGPS
logP-0.05ALOGPS
logP0.11Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)4.59Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count13Chemaxon
Hydrogen Donor Count8Chemaxon
Polar Surface Area215.83 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity153.72 m3·mol-1Chemaxon
Polarizability67.26 Å3Chemaxon
Number of Rings6Chemaxon
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
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0006-0000009000-cc9722ff2c7fc933c2c9
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0006-0000309000-e8fb433a3e5207f6f06e
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-016r-0009500000-703e43ff23a745dce7c9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-056u-0045198000-7a313a43537b3b02ff6f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0000139000-f1b16f8a0aca22b7793e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-1093-0493013000-6ef54c61124ed8d0c6a8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000l-3200092000-7176f4cc27aefa8c60cb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-1902251000-c6479ea0ccf7ae539204
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-2300390000-6880e4774fc94659f57c
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-260.6527114
predicted
DarkChem Lite v0.1.0
[M-H]-230.86449
predicted
DeepCCS 1.0 (2019)
[M+H]+259.9477114
predicted
DarkChem Lite v0.1.0
[M+H]+232.5882
predicted
DeepCCS 1.0 (2019)
[M+Na]+260.9477114
predicted
DarkChem Lite v0.1.0
[M+Na]+238.91713
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:22 / Updated at June 12, 2020 16:53