(1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol
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Identification
- Generic Name
- (1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol
- DrugBank Accession Number
- DB08321
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 287.3951
Monoisotopic: 287.209658421 - Chemical Formula
- C15H29NO4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAlpha-mannosidase 2 Not Available Humans - 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 / Dialkylamines / Primary alcohols / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Aliphatic homomonocyclic compound / Amine / Cyclitol or derivatives / Hydrocarbon derivative / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Polyol / Primary alcohol / Secondary alcohol
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UPZUHYMBTUUPML-KBXIAJHMSA-N
- InChI
- InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/t12-,13-,14+,15+/m1/s1
- IUPAC Name
- (1S,2S,3R,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol
- SMILES
- [H][C@@]1(O)C(CO)=C[C@@]([H])(NCCCCCCCC)[C@]([H])(O)[C@@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9817381
- PubChem Substance
- 99444792
- ChemSpider
- 7993131
- BindingDB
- 50358322
- ChEMBL
- CHEMBL1234952
- ZINC
- ZINC000014175217
- PDBe Ligand
- OEV
- PDB Entries
- 3d50
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 11.3 mg/mL ALOGPS logP 0.95 ALOGPS logP 0.4 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 12.83 Chemaxon pKa (Strongest Basic) 8.47 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 92.95 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 78.94 m3·mol-1 Chemaxon Polarizability 33.59 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9482 Blood Brain Barrier - 0.9787 Caco-2 permeable - 0.6232 P-glycoprotein substrate Substrate 0.7566 P-glycoprotein inhibitor I Non-inhibitor 0.8102 P-glycoprotein inhibitor II Non-inhibitor 0.6793 Renal organic cation transporter Non-inhibitor 0.825 CYP450 2C9 substrate Non-substrate 0.81 CYP450 2D6 substrate Non-substrate 0.6983 CYP450 3A4 substrate Non-substrate 0.578 CYP450 1A2 substrate Non-inhibitor 0.7367 CYP450 2C9 inhibitor Non-inhibitor 0.8951 CYP450 2D6 inhibitor Non-inhibitor 0.744 CYP450 2C19 inhibitor Non-inhibitor 0.898 CYP450 3A4 inhibitor Non-inhibitor 0.9826 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9125 Ames test Non AMES toxic 0.8035 Carcinogenicity Non-carcinogens 0.9477 Biodegradation Ready biodegradable 0.6596 Rat acute toxicity 2.0258 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6589 hERG inhibition (predictor II) Non-inhibitor 0.748
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a6r-5490000000-af0475480a738cae294b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-2068b3b6352f51cb76a5 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-962dc71128c01af01f38 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-05bu-4790000000-ac30b62385c1f2692708 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0190000000-ce8fa5db2db6bd41e30e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-056r-3930000000-037ddba871108071daea Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000l-3900000000-13974c6541015cf3ab0d 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]- 168.38637 predictedDeepCCS 1.0 (2019) [M+H]+ 170.77824 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.98705 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAlpha-mannosidase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Catalyzes the first committed step in the biosynthesis of complex N-glycans. It controls conversion of high mannose to complex N-glycans; the final hydrolytic step in the N-glycan maturation pathway.
- Gene Name
- MAN2A1
- Uniprot ID
- Q16706
- Uniprot Name
- Alpha-mannosidase 2
- Molecular Weight
- 131139.485 Da
References
- 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. [Article]
Drug created at September 15, 2010 21:30 / Updated at June 12, 2020 16:52