NAV

Calystegine B2

Identification

Generic Name
Calystegine B2
DrugBank Accession Number
DB04658
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 175.1824
Monoisotopic: 175.084457909
Chemical Formula
C7H13NO4
Synonyms
  • Calystegine B(2)
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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
TargetActionsOrganism
UBeta-glucosidase ANot AvailableThermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
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 tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane.
Kingdom
Organic compounds
Super Class
Alkaloids and derivatives
Class
Tropane alkaloids
Sub Class
Not Available
Direct Parent
Tropane alkaloids
Alternative Parents
Piperidines / Pyrrolidines / Secondary alcohols / Hemiaminals / Cyclic alcohols and derivatives / Polyols / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic heteropolycyclic compound / Alkanolamine / Amine / Azacycle / Cyclic alcohol / Hemiaminal / Hydrocarbon derivative / Organic nitrogen compound / Organic oxygen compound
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
7LZN33KW88
CAS number
127414-85-1
InChI Key
FXFBVZOJVHCEDO-IBISWUOJSA-N
InChI
InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1
IUPAC Name
(1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
SMILES
[H][C@]12CC[C@](O)(N1)[C@@H](O)[C@H](O)[C@H]2O

References

General References
Not Available
PubChem Compound
124434
PubChem Substance
46505662
ChemSpider
110826
BindingDB
36389
ChEMBL
CHEMBL526330
ZINC
ZINC000012504453
PDBe Ligand
CGB
PDB Entries
2cbv / 4iie

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

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

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility733.0 mg/mLALOGPS
logP-1.8ALOGPS
logP-2.1Chemaxon
logS0.62ALOGPS
pKa (Strongest Acidic)12.13Chemaxon
pKa (Strongest Basic)8.57Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area92.95 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity39.07 m3·mol-1Chemaxon
Polarizability16.68 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7123
Blood Brain Barrier+0.534
Caco-2 permeable-0.6842
P-glycoprotein substrateNon-substrate0.5488
P-glycoprotein inhibitor INon-inhibitor0.9647
P-glycoprotein inhibitor IINon-inhibitor0.9958
Renal organic cation transporterNon-inhibitor0.8749
CYP450 2C9 substrateNon-substrate0.7764
CYP450 2D6 substrateNon-substrate0.7906
CYP450 3A4 substrateNon-substrate0.5
CYP450 1A2 substrateNon-inhibitor0.9239
CYP450 2C9 inhibitorNon-inhibitor0.9449
CYP450 2D6 inhibitorNon-inhibitor0.9345
CYP450 2C19 inhibitorNon-inhibitor0.9222
CYP450 3A4 inhibitorNon-inhibitor0.9917
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9814
Ames testNon AMES toxic0.731
CarcinogenicityNon-carcinogens0.9745
BiodegradationReady biodegradable0.7408
Rat acute toxicity2.2497 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9949
hERG inhibition (predictor II)Non-inhibitor0.9429
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-MS (1 MEOX; 4 TMS)GC-MSsplash10-0ldi-1940100000-ddeccafc379494949e79
GC-MS Spectrum - GC-MS (1 MEOX; 4 TMS)GC-MSsplash10-05n1-4940000000-53a81ab7fe6aa74d6276
GC-MS Spectrum - GC-MS (1 MEOX; 3 TMS)GC-MSsplash10-014j-3940000000-502408620b31941a6357
GC-MS Spectrum - GC-MS (1 MEOX; 3 TMS)GC-MSsplash10-014i-2950000000-6b536e81a65f607f8622
GC-MS Spectrum - GC-MS (4 TMS)GC-MSsplash10-014i-0390000000-7673dbd20137d43689d6
GC-MS Spectrum - GC-MS (5 TMS)GC-MSsplash10-004i-0491000000-3215b1b86362c6313a62
GC-MS Spectrum - GC-MS (1 MEOX; 5 TMS)GC-MSsplash10-0f89-0953020000-4ca86277db4d22cd03aa
GC-MS Spectrum - GC-MS (1 MEOX; 5 TMS)GC-MSsplash10-03di-0956000000-15ea95b88f9d038c6551
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-01qj-8900000000-210c8ee43a6e3f2987f3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-0e2a77860c023cc2d2bf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-a1233c71b35070820480
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-6900000000-7bc7a48a368ddbb0a183
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-074l-2900000000-0d0d33f4da165d495411
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9600000000-6cf03ba316bb9dec462f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9400000000-b0537422b762d1299031
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-134.5930113
predicted
DarkChem Lite v0.1.0
[M-H]-138.4799
predicted
DeepCCS 1.0 (2019)
[M+H]+134.8115113
predicted
DarkChem Lite v0.1.0
[M+H]+140.71559
predicted
DeepCCS 1.0 (2019)
[M+Na]+134.9300113
predicted
DarkChem Lite v0.1.0
[M+Na]+147.32925
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Beta-glucosidase A
Kind
Protein
Organism
Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
Pharmacological action
Unknown
General Function
Beta-glucosidase activity
Specific Function
Not Available
Gene Name
bglA
Uniprot ID
Q08638
Uniprot Name
Beta-glucosidase A
Molecular Weight
51548.055 Da

Drug created at September 11, 2007 17:49 / Updated at June 16, 2021 12:31