3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid
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Identification
- Generic Name
- 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid
- DrugBank Accession Number
- DB03548
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 238.192
Monoisotopic: 238.068867424 - Chemical Formula
- C8H14O8
- Synonyms
- 3-deoxy-α-D-manno-oct-2-ulopyranosonic acid
- α-2-keto-3-deoxyoctulosonic acid pyranose
- α-Kdo
- α-KDop
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UFerrichrome-iron receptor 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as c-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through a C-glycosidic bond.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- C-glucuronides
- Alternative Parents
- C-glycosyl compounds / Pyrans / Oxanes / Monosaccharides / Alpha hydroxy acids and derivatives / Secondary alcohols / Hemiacetals / Polyols / Oxacyclic compounds / Monocarboxylic acids and derivatives show 5 more
- Substituents
- Alcohol / Aliphatic heteromonocyclic compound / Alpha-hydroxy acid / C-glucuronide / C-glycosyl compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Glycosyl compound / Hemiacetal show 12 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- 3-deoxy-D-manno-octulosonic acid (CHEBI:43577)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- NNLZBVFSCVTSLA-HXUQBWEZSA-N
- InChI
- InChI=1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/t3-,4-,5-,6-,8-/m1/s1
- IUPAC Name
- (2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- [H][C@@]1(O[C@](O)(C[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)CO
References
- General References
- Not Available
- External Links
- PDB Entries
- 1fcp / 1fi1 / 1q9w / 1qff / 1qfg / 1qjq / 1qkc / 2fcp / 2grx / 2r1y … show 49 more
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 612.0 mg/mL ALOGPS logP -2.8 ALOGPS logP -2.6 Chemaxon logS 0.41 ALOGPS pKa (Strongest Acidic) 2.89 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 147.68 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 46.72 m3·mol-1 Chemaxon Polarizability 21.11 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 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 - 0.771 Blood Brain Barrier + 0.5515 Caco-2 permeable - 0.8771 P-glycoprotein substrate Non-substrate 0.5631 P-glycoprotein inhibitor I Non-inhibitor 0.9459 P-glycoprotein inhibitor II Non-inhibitor 0.9702 Renal organic cation transporter Non-inhibitor 0.919 CYP450 2C9 substrate Non-substrate 0.8403 CYP450 2D6 substrate Non-substrate 0.886 CYP450 3A4 substrate Non-substrate 0.6572 CYP450 1A2 substrate Non-inhibitor 0.9832 CYP450 2C9 inhibitor Non-inhibitor 0.9781 CYP450 2D6 inhibitor Non-inhibitor 0.966 CYP450 2C19 inhibitor Non-inhibitor 0.9764 CYP450 3A4 inhibitor Non-inhibitor 0.9603 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.991 Ames test Non AMES toxic 0.8122 Carcinogenicity Non-carcinogens 0.9612 Biodegradation Ready biodegradable 0.8952 Rat acute toxicity 1.2271 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9919 hERG inhibition (predictor II) Non-inhibitor 0.9392
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0c03-9220000000-2df9d43a1139798142cc Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0079-0090000000-a0bdb296565d0035b774 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-2290000000-c3b8b3ad8b7c55cdbb34 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00dr-3890000000-efeca2b6c54608f5ce3d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ap1-6930000000-968b482a392c6e8c5cb9 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-02mi-9800000000-ea9ca0a9d11d60f6cb8f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0596-9100000000-7b5ce21b86f4c7b6146f 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]- 151.95818 predictedDeepCCS 1.0 (2019) [M+H]+ 154.21259 predictedDeepCCS 1.0 (2019) [M+Na]+ 160.55998 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsFerrichrome-iron receptor
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Virion binding
- Specific Function
- This receptor binds the ferrichrome-iron ligand. It interacts with the TonB protein, which is responsible for energy coupling of the ferrichrome-promoted iron transport system. Acts as a receptor f...
- Gene Name
- fhuA
- Uniprot ID
- P06971
- Uniprot Name
- Ferrichrome-iron receptor
- Molecular Weight
- 82181.75 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52