Heptyl 1-Thiohexopyranoside

Identification

Name
Heptyl 1-Thiohexopyranoside
Accession Number
DB04450  (EXPT01788)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 294.408
Monoisotopic: 294.150094632
Chemical Formula
C13H26O5S
InChI Key
HPEGNLMTTNTJSP-LBELIVKGSA-N
InChI
InChI=1S/C13H26O5S/c1-2-3-4-5-6-7-19-13-12(17)11(16)10(15)9(8-14)18-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13+/m1/s1
IUPAC Name
(2S,3R,4S,5S,6R)-2-(heptylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
URhodopsinNot AvailableHuman
UNADPH:ferredoxin reductaseNot AvailableRhodobacter capsulatus
UAcyl carrier proteinNot AvailableEscherichia coli (strain K12)
UBiotin biosynthesis cytochrome P450Not AvailableBacillus subtilis (strain 168)
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
PubChem Compound
656917
PubChem Substance
46507158
ChemSpider
571166
HET
HTG
PDB Entries
1u19 / 2bgi / 2g87 / 2hpy / 2ped / 2pl6 / 2pl7 / 2vnh / 2vni / 2vnj
show 20 more

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 Solubility10.1 mg/mLALOGPS
logP1.24ALOGPS
logP0.98ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)12.48ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area90.15 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity74.52 m3·mol-1ChemAxon
Polarizability32.27 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.5909
Blood Brain Barrier-0.5438
Caco-2 permeable-0.6631
P-glycoprotein substrateSubstrate0.6216
P-glycoprotein inhibitor INon-inhibitor0.8817
P-glycoprotein inhibitor IINon-inhibitor0.8834
Renal organic cation transporterNon-inhibitor0.8263
CYP450 2C9 substrateNon-substrate0.8071
CYP450 2D6 substrateNon-substrate0.8022
CYP450 3A4 substrateNon-substrate0.5645
CYP450 1A2 substrateNon-inhibitor0.8056
CYP450 2C9 inhibitorNon-inhibitor0.8152
CYP450 2D6 inhibitorNon-inhibitor0.8851
CYP450 2C19 inhibitorNon-inhibitor0.625
CYP450 3A4 inhibitorNon-inhibitor0.797
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8632
Ames testNon AMES toxic0.7807
CarcinogenicityNon-carcinogens0.9307
BiodegradationNot ready biodegradable0.6575
Rat acute toxicity1.8727 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9125
hERG inhibition (predictor II)Non-inhibitor0.6428
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
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as thioglycosides. These are glycoside in which a sugar group is bonded through one carbon to another group via a S-glycosidic bond.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Thioglycosides
Alternative Parents
Hexoses / Oxanes / Monothioacetals / Secondary alcohols / Sulfenyl compounds / Polyols / Oxacyclic compounds / Primary alcohols / Hydrocarbon derivatives
Substituents
Hexose monosaccharide / S-glycosyl compound / Oxane / Monosaccharide / Monothioacetal / Secondary alcohol / Oxacycle / Organoheterocyclic compound / Sulfenyl compound / Polyol
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Photoreceptor activity
Specific Function
Photoreceptor required for image-forming vision at low light intensity. Required for photoreceptor cell viability after birth. Light-induced isomerization of 11-cis to all-trans retinal triggers a ...
Gene Name
RHO
Uniprot ID
P08100
Uniprot Name
Rhodopsin
Molecular Weight
38892.335 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Kind
Protein
Organism
Rhodobacter capsulatus
Pharmacological action
Unknown
General Function
Oxidoreductase activity
Specific Function
Not Available
Gene Name
fpr
Uniprot ID
Q9L6V3
Uniprot Name
NADPH:ferredoxin reductase
Molecular Weight
30402.685 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Carrier of the growing fatty acid chain in fatty acid biosynthesis.
Specific Function
Acp phosphopantetheine attachment site binding involved in fatty acid biosynthetic process
Gene Name
acpP
Uniprot ID
P0A6A8
Uniprot Name
Acyl carrier protein
Molecular Weight
8639.455 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Kind
Protein
Organism
Bacillus subtilis (strain 168)
Pharmacological action
Unknown
General Function
Oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
Specific Function
Catalyzes the C-C bond cleavage of fatty acid linked to acyl carrier protein (ACP) to generate pimelic acid for biotin biosynthesis. It has high affinity for long-chain fatty acids with the greates...
Gene Name
bioI
Uniprot ID
P53554
Uniprot Name
Biotin biosynthesis cytochrome P450
Molecular Weight
44864.93 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:28