Trehalose-6-Phosphate
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Identification
- Generic Name
- Trehalose-6-Phosphate
- DrugBank Accession Number
- DB02430
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 422.2764
Monoisotopic: 422.082541956 - Chemical Formula
- C12H23O14P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHTH-type transcriptional regulator TreR Not Available Escherichia coli (strain K12) - 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 disaccharide phosphates. These are disaccharides carrying one or more phosphate group on a sugar unit.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Disaccharide phosphates
- Alternative Parents
- O-glycosyl compounds / Monoalkyl phosphates / Oxanes / Secondary alcohols / Polyols / Oxacyclic compounds / Acetals / Primary alcohols / Organic oxides / Hydrocarbon derivatives
- Substituents
- Acetal / Alcohol / Aliphatic heteromonocyclic compound / Alkyl phosphate / Disaccharide phosphate / Glycosyl compound / Hydrocarbon derivative / Monoalkyl phosphate / O-glycosyl compound / Organic oxide
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- trehalose phosphate (CHEBI:18283)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 4484-88-2
- InChI Key
- LABSPYBHMPDTEL-LIZSDCNHSA-N
- InChI
- InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
- IUPAC Name
- {[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}phosphonic acid
- SMILES
- OC[C@H]1O[C@H](O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0001124
- KEGG Compound
- C00689
- PubChem Compound
- 122336
- PubChem Substance
- 46506650
- ChemSpider
- 109086
- ChEBI
- 18283
- ZINC
- ZINC000004228300
- PDB Entries
- 4xxh / 5dx9 / 5k44 / 6jbr
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 40.6 mg/mL ALOGPS logP -2.4 ALOGPS logP -4.8 Chemaxon logS -1 ALOGPS pKa (Strongest Acidic) 1.22 Chemaxon pKa (Strongest Basic) -3.6 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 9 Chemaxon Polar Surface Area 236.06 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 79.21 m3·mol-1 Chemaxon Polarizability 35.55 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.991 Blood Brain Barrier + 0.7811 Caco-2 permeable - 0.7327 P-glycoprotein substrate Non-substrate 0.5947 P-glycoprotein inhibitor I Non-inhibitor 0.6529 P-glycoprotein inhibitor II Non-inhibitor 0.9846 Renal organic cation transporter Non-inhibitor 0.8646 CYP450 2C9 substrate Non-substrate 0.7887 CYP450 2D6 substrate Non-substrate 0.8329 CYP450 3A4 substrate Non-substrate 0.5722 CYP450 1A2 substrate Non-inhibitor 0.9039 CYP450 2C9 inhibitor Non-inhibitor 0.8783 CYP450 2D6 inhibitor Non-inhibitor 0.9078 CYP450 2C19 inhibitor Non-inhibitor 0.86 CYP450 3A4 inhibitor Non-inhibitor 0.9627 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9456 Ames test Non AMES toxic 0.8192 Carcinogenicity Non-carcinogens 0.9121 Biodegradation Not ready biodegradable 0.8738 Rat acute toxicity 2.1596 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8884 hERG inhibition (predictor II) Non-inhibitor 0.7827
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 201.2307008 predictedDarkChem Lite v0.1.0 [M-H]- 196.4046008 predictedDarkChem Lite v0.1.0 [M-H]- 173.80746 predictedDeepCCS 1.0 (2019) [M+H]+ 197.7497008 predictedDarkChem Lite v0.1.0 [M+H]+ 194.6273008 predictedDarkChem Lite v0.1.0 [M+H]+ 175.84041 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.6509008 predictedDarkChem Lite v0.1.0 [M+Na]+ 196.4267008 predictedDarkChem Lite v0.1.0 [M+Na]+ 181.58083 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHTH-type transcriptional regulator TreR
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Transcription factor activity, sequence-specific dna binding
- Specific Function
- Repressor of the treBC operon. Binds trehalose 6-phosphate as an inducer.
- Gene Name
- treR
- Uniprot ID
- P36673
- Uniprot Name
- HTH-type transcriptional regulator TreR
- Molecular Weight
- 34530.45 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:16