Methyl 4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactopyranoside
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Identification
- Generic Name
- Methyl 4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactopyranoside
- DrugBank Accession Number
- DB01651
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 264.2292
Monoisotopic: 264.084517488 - Chemical Formula
- C10H16O8
- Synonyms
- Methyl 4,6-O-[(1R)-1-carboxyethylidene]-β-D-galactopyranoside
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USerum amyloid P-component 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 pyranodioxins. These are polycyclic compounds containing a pyranodioxin moiety, which consists of a pyran ring fused to a dioxin ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyranodioxins
- Sub Class
- Not Available
- Direct Parent
- Pyranodioxins
- Alternative Parents
- Ketals / Oxanes / Monosaccharides / 1,3-dioxanes / Secondary alcohols / 1,2-diols / Oxacyclic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides show 2 more
- Substituents
- 1,2-diol / Acetal / Alcohol / Aliphatic heteropolycyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Ketal / Meta-dioxane show 9 more
- Molecular Framework
- Aliphatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZDZVLEQWFATHTF-IJWOWSJNSA-N
- InChI
- InChI=1S/C10H16O8/c1-10(9(13)14)16-3-4-7(18-10)5(11)6(12)8(15-2)17-4/h4-8,11-12H,3H2,1-2H3,(H,13,14)/t4-,5-,6-,7+,8-,10-/m1/s1
- IUPAC Name
- (2R,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-methoxy-2-methyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-2-carboxylic acid
- SMILES
- [H][C@@]12CO[C@](C)(O[C@]1([H])[C@H](O)[C@@H](O)[C@H](OC)O2)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1gyk
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 264.0 mg/mL ALOGPS logP -1 ALOGPS logP -0.82 Chemaxon logS 0 ALOGPS pKa (Strongest Acidic) 2.96 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 114.68 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 54.2 m3·mol-1 Chemaxon Polarizability 24.27 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.6404 Blood Brain Barrier - 0.8682 Caco-2 permeable - 0.5802 P-glycoprotein substrate Substrate 0.6904 P-glycoprotein inhibitor I Non-inhibitor 0.7802 P-glycoprotein inhibitor II Non-inhibitor 0.9555 Renal organic cation transporter Non-inhibitor 0.8544 CYP450 2C9 substrate Non-substrate 0.8314 CYP450 2D6 substrate Non-substrate 0.8898 CYP450 3A4 substrate Substrate 0.5698 CYP450 1A2 substrate Non-inhibitor 0.8647 CYP450 2C9 inhibitor Non-inhibitor 0.9639 CYP450 2D6 inhibitor Non-inhibitor 0.9008 CYP450 2C19 inhibitor Non-inhibitor 0.9291 CYP450 3A4 inhibitor Non-inhibitor 0.9246 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9503 Ames test Non AMES toxic 0.5619 Carcinogenicity Non-carcinogens 0.9609 Biodegradation Not ready biodegradable 0.9592 Rat acute toxicity 2.3642 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9961 hERG inhibition (predictor II) Non-inhibitor 0.8844
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00c1-1940000000-3ec72a98017a6728749f Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-016s-0390000000-73a488c7fe02a1372053 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0190000000-3b3964c025d7880489ef Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0fub-1930000000-46401382c4edae1fdb67 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004u-1920000000-400859468c125c861837 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a6r-4900000000-20abf97b778cb15251fc Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a6u-4900000000-44c554ee92f780c2b658 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]- 155.97734 predictedDeepCCS 1.0 (2019) [M+H]+ 158.37291 predictedDeepCCS 1.0 (2019) [M+Na]+ 164.7657 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsSerum amyloid P-component
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Virion binding
- Specific Function
- Can interact with DNA and histones and may scavenge nuclear material released from damaged circulating cells. May also function as a calcium-dependent lectin.
- Gene Name
- APCS
- Uniprot ID
- P02743
- Uniprot Name
- Serum amyloid P-component
- Molecular Weight
- 25386.92 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51