6-Amino-4-Hydroxymethyl-Cyclohex-4-Ene-1,2,3-Triol
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Identification
- Generic Name
- 6-Amino-4-Hydroxymethyl-Cyclohex-4-Ene-1,2,3-Triol
- DrugBank Accession Number
- DB02120
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 175.1824
Monoisotopic: 175.084457909 - Chemical Formula
- C7H13NO4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCyclomaltodextrin glucanotransferase Not Available Bacillus sp. (strain 1011) UCyclomaltodextrin glucanotransferase Not Available Bacillus circulans UGlucan 1,4-alpha-maltohexaosidase Not Available Bacillus sp. (strain 707) UAlpha-amylase Not Available Bacillus subtilis (strain 168) UNeopullulanase 1 Not Available Thermoactinomyces vulgaris - 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as cyclitols and derivatives. These are compounds containing a cycloalkane moiety with one hydroxyl group on each of three or more ring atoms. These of also include derivatives where the hydrogen atom of one or more of the hydroxyl groups is replaced with another atom.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Alcohols and polyols
- Direct Parent
- Cyclitols and derivatives
- Alternative Parents
- Secondary alcohols / Polyols / Primary alcohols / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- Aliphatic homomonocyclic compound / Amine / Cyclitol or derivatives / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Polyol / Primary alcohol / Primary aliphatic amine
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 38231-86-6
- InChI Key
- XPHOBMULWMGEBA-VZFHVOOUSA-N
- InChI
- InChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5+,6-,7-/m0/s1
- IUPAC Name
- (1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
- SMILES
- [H][C@]1(N)C=C(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 193758
- PubChem Substance
- 46504853
- ChemSpider
- 168149
- BindingDB
- 50366472
- ChEMBL
- CHEMBL1230806
- ZINC
- ZINC000005413017
- PDBe Ligand
- ACI
- PDB Entries
- 1e3z / 1ua7 / 1uh3 / 1ukq / 1uks / 1ukt / 1v3l / 1v3m / 1wpc / 2cxg … show 5 more
Clinical Trials
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
Property Value Source Water Solubility 342.0 mg/mL ALOGPS logP -2.3 ALOGPS logP -3.1 Chemaxon logS 0.29 ALOGPS pKa (Strongest Acidic) 12.83 Chemaxon pKa (Strongest Basic) 8.3 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 106.94 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 41.88 m3·mol-1 Chemaxon Polarizability 16.94 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8252 Blood Brain Barrier - 0.9605 Caco-2 permeable - 0.7302 P-glycoprotein substrate Non-substrate 0.7249 P-glycoprotein inhibitor I Non-inhibitor 0.9083 P-glycoprotein inhibitor II Non-inhibitor 0.9041 Renal organic cation transporter Non-inhibitor 0.9045 CYP450 2C9 substrate Non-substrate 0.8553 CYP450 2D6 substrate Non-substrate 0.8405 CYP450 3A4 substrate Non-substrate 0.6823 CYP450 1A2 substrate Non-inhibitor 0.6645 CYP450 2C9 inhibitor Non-inhibitor 0.8752 CYP450 2D6 inhibitor Non-inhibitor 0.8804 CYP450 2C19 inhibitor Non-inhibitor 0.8813 CYP450 3A4 inhibitor Non-inhibitor 0.9573 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8957 Ames test Non AMES toxic 0.6232 Carcinogenicity Non-carcinogens 0.941 Biodegradation Ready biodegradable 0.7573 Rat acute toxicity 1.6278 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9392 hERG inhibition (predictor II) Non-inhibitor 0.9496
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0bu3-9700000000-1450698ccf9e3dd205f0 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004l-0900000000-a1d3e15b74cd24b6f2bd Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-052r-0900000000-14bbe6931fb5f18fd0af Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-4900000000-ddbaa00517f077a6eccd Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4r-2900000000-86aa59fe55d794989b68 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0295-9300000000-19739ce56adb380ebd8d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9200000000-0471400f9353f2a98830 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 138.5034113 predictedDarkChem Lite v0.1.0 [M-H]- 138.95975 predictedDeepCCS 1.0 (2019) [M+H]+ 139.6077113 predictedDarkChem Lite v0.1.0 [M+H]+ 141.31775 predictedDeepCCS 1.0 (2019) [M+Na]+ 139.1017113 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.01846 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCyclomaltodextrin glucanotransferase
- Kind
- Protein
- Organism
- Bacillus sp. (strain 1011)
- Pharmacological action
- Unknown
- General Function
- Starch binding
- Specific Function
- Not Available
- Gene Name
- cgt
- Uniprot ID
- P05618
- Uniprot Name
- Cyclomaltodextrin glucanotransferase
- Molecular Weight
- 78340.03 Da
References
2. DetailsCyclomaltodextrin glucanotransferase
- Kind
- Protein
- Organism
- Bacillus circulans
- Pharmacological action
- Unknown
- General Function
- Starch binding
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- P30920
- Uniprot Name
- Cyclomaltodextrin glucanotransferase
- Molecular Weight
- 78046.265 Da
References
3. DetailsGlucan 1,4-alpha-maltohexaosidase
- Kind
- Protein
- Organism
- Bacillus sp. (strain 707)
- Pharmacological action
- Unknown
- General Function
- Glucan 1,4-alpha-maltohexaosidase activity
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- P19571
- Uniprot Name
- Glucan 1,4-alpha-maltohexaosidase
- Molecular Weight
- 59008.445 Da
References
4. DetailsAlpha-amylase
- Kind
- Protein
- Organism
- Bacillus subtilis (strain 168)
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Not Available
- Gene Name
- amyE
- Uniprot ID
- P00691
- Uniprot Name
- Alpha-amylase
- Molecular Weight
- 72377.4 Da
References
5. DetailsNeopullulanase 1
- Kind
- Protein
- Organism
- Thermoactinomyces vulgaris
- Pharmacological action
- Unknown
- General Function
- Neopullulanase activity
- Specific Function
- Endohydrolysis of 1,4-alpha-glucosidic linkages in pullulan to form panose. Also hydrolyzes cyclodextrins.
- Gene Name
- tvaI
- Uniprot ID
- Q60053
- Uniprot Name
- Neopullulanase 1
- Molecular Weight
- 74295.435 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52