octyl 3-deoxy-2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-xylo-hexopyranoside
Star0
Explore a selection of our essential drug information below, or:
Overview
- DrugBank ID
- DB07633
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
Identification
- Generic Name
- octyl 3-deoxy-2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-xylo-hexopyranoside
- DrugBank Accession Number
- DB07633
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 422.5103
Monoisotopic: 422.251582814 - Chemical Formula
- C20H38O9
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHisto-blood group ABO system transferase 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 o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- O-glycosyl compounds
- Alternative Parents
- Oxanes / Monosaccharides / Secondary alcohols / Polyols / Oxacyclic compounds / Acetals / Primary alcohols / Hydrocarbon derivatives
- Substituents
- Acetal / Alcohol / Aliphatic heteromonocyclic compound / Hydrocarbon derivative / Monosaccharide / O-glycosyl compound / Organoheterocyclic compound / Oxacycle / Oxane / Polyol
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FBVFDKBCZLMLQT-PPCMOIRNSA-N
- InChI
- InChI=1S/C20H38O9/c1-3-4-5-6-7-8-9-26-19-14(10-13(22)15(11-21)29-19)28-20-18(25)17(24)16(23)12(2)27-20/h12-25H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17+,18-,19+,20-/m0/s1
- IUPAC Name
- (2S,3S,4R,5S,6S)-2-{[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(octyloxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
- SMILES
- [H][C@@]1(O)C[C@@]([H])(O[C@]2([H])O[C@@]([H])(C)[C@@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(OCCCCCCCC)O[C@]1([H])CO
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937084
- PubChem Substance
- 99444104
- ChemSpider
- 25061191
- ZINC
- ZINC000053683113
- PDBe Ligand
- DA8
- PDB Entries
- 2rj7 / 5bxc / 5c1g / 5c1h / 5c1l / 5c36 / 5c38 / 5c3b / 5c47 / 5c48 … show 5 more
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data
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 5.72 mg/mL ALOGPS logP 0.75 ALOGPS logP 0.78 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 12.22 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 138.07 Å2 Chemaxon Rotatable Bond Count 11 Chemaxon Refractivity 102.72 m3·mol-1 Chemaxon Polarizability 46.19 Å3 Chemaxon Number of Rings 2 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 - 0.5817 Blood Brain Barrier - 0.618 Caco-2 permeable - 0.7772 P-glycoprotein substrate Substrate 0.7729 P-glycoprotein inhibitor I Non-inhibitor 0.5537 P-glycoprotein inhibitor II Non-inhibitor 0.7728 Renal organic cation transporter Non-inhibitor 0.8425 CYP450 2C9 substrate Non-substrate 0.8556 CYP450 2D6 substrate Non-substrate 0.8413 CYP450 3A4 substrate Substrate 0.5075 CYP450 1A2 substrate Non-inhibitor 0.9023 CYP450 2C9 inhibitor Non-inhibitor 0.9067 CYP450 2D6 inhibitor Non-inhibitor 0.925 CYP450 2C19 inhibitor Non-inhibitor 0.857 CYP450 3A4 inhibitor Non-inhibitor 0.7874 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9562 Ames test Non AMES toxic 0.9533 Carcinogenicity Non-carcinogens 0.9478 Biodegradation Not ready biodegradable 0.8166 Rat acute toxicity 2.0959 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9229 hERG inhibition (predictor II) Inhibitor 0.6521
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-05fr-0030900000-ab5c4404bbc48c0f7382 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0112900000-0a09f08c0d4b876160c6 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00fr-2863900000-2b0ffffe4ae61936f1be Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01vk-2729500000-f75ae8d77b4e156a6f9b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4j-9503100000-7fdfe2b0f076f3c31b59 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-053v-7955000000-d0cf9cb5c294eef71335 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]- 198.38118 predictedDeepCCS 1.0 (2019) [M+H]+ 200.26189 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.95503 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsHisto-blood group ABO system transferase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- This protein is the basis of the ABO blood group system. The histo-blood group ABO involves three carbohydrate antigens: A, B, and H. A, B, and AB individuals express a glycosyltransferase activity that converts the H antigen to the A antigen (by addition of UDP-GalNAc) or to the B antigen (by addition of UDP-Gal), whereas O individuals lack such activity
- Specific Function
- antigen binding
- Gene Name
- ABO
- Uniprot ID
- P16442
- Uniprot Name
- Histo-blood group ABO system transferase
- Molecular Weight
- 40933.555 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 21:24 / Updated at June 12, 2020 16:52