Trehalose-6-Phosphate

Identification

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Name
Trehalose-6-Phosphate
Accession Number
DB02430  (EXPT02998)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
4484-88-2
Weight
Average: 422.2764
Monoisotopic: 422.082541956
Chemical Formula
C12H23O14P
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHTH-type transcriptional regulator TreRNot AvailableEscherichia 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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0001124
KEGG Compound
C00689
PubChem Compound
122336
PubChem Substance
46506650
ChemSpider
109086
ChEBI
18283
HET
T6P
PDB Entries
4xxh / 5dx9 / 5k44

Clinical Trials

Clinical Trials
Not Available

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 Solubility40.6 mg/mLALOGPS
logP-2.4ALOGPS
logP-4.8ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)1.22ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area236.06 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity79.21 m3·mol-1ChemAxon
Polarizability35.56 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.991
Blood Brain Barrier+0.7811
Caco-2 permeable-0.7327
P-glycoprotein substrateNon-substrate0.5947
P-glycoprotein inhibitor INon-inhibitor0.6529
P-glycoprotein inhibitor IINon-inhibitor0.9846
Renal organic cation transporterNon-inhibitor0.8646
CYP450 2C9 substrateNon-substrate0.7887
CYP450 2D6 substrateNon-substrate0.8329
CYP450 3A4 substrateNon-substrate0.5722
CYP450 1A2 substrateNon-inhibitor0.9039
CYP450 2C9 inhibitorNon-inhibitor0.8783
CYP450 2D6 inhibitorNon-inhibitor0.9078
CYP450 2C19 inhibitorNon-inhibitor0.86
CYP450 3A4 inhibitorNon-inhibitor0.9627
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9456
Ames testNon AMES toxic0.8192
CarcinogenicityNon-carcinogens0.9121
BiodegradationNot ready biodegradable0.8738
Rat acute toxicity2.1596 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8884
hERG inhibition (predictor II)Non-inhibitor0.7827
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
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-01dj-0953000000-810c820781c23288e479
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0950200000-892f27ada42528b88923
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dl-1940000000-562cf60e2df9ae537d3a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-2900000000-80b677accd914bdf5cdc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-05di-9540400000-a224ab96a48be27b9eb9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9210000000-bc2b2577f83fa445d854
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-0024eb099e0b2c51e332
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-00di-0000900000-6dde54156ac4b17c4db3
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-00di-0000900000-bdea675d4ffc4fb1386c
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-00di-1020900000-22ce67be497ade27ed91
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-004m-9130000000-29a3d6b109480b5fa838
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-004i-9000000000-e2a394714155764b8b6c
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-03k9-0901500000-7be01f5512eb80cbc27f
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-03di-0900000000-a71a48d6d2284f9960ce
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-03di-0900000000-9330908b737811ce7bd5
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-01t9-1900000000-392ddfdf3f2c8240f176
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-003r-7900000000-6d514ff26629cdefdae4
LC-MS/MS Spectrum - LC-ESI-IT , positiveLC-MS/MSsplash10-03di-0190600000-bd05da78e082c65e54e5

Taxonomy

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
Disaccharide phosphate / Glycosyl compound / O-glycosyl compound / Monoalkyl phosphate / Alkyl phosphate / Phosphoric acid ester / Oxane / Organic phosphoric acid derivative / Secondary alcohol / Acetal
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
trehalose phosphate (CHEBI:18283)

Targets

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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 05:34