Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Digalactosyl Diacyl Glycerol (Dgdg)
- DrugBank Accession Number
- DB03426
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Digalactosyl Diacyl Glycerol (Dgdg) (DB03426)
- Weight
- Average: 949.2989
Monoisotopic: 948.674922402 - Chemical Formula
- C51H96O15
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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
- Not Available
- 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 3-o-beta-d-digalactosyl-sn-glycerols. These are glycosylglycerols carrying a beta-D-digalactose at the 3-position of the glycerol moiety.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Glycerolipids
- Sub Class
- Glycosylglycerols
- Direct Parent
- 3-O-beta-D-digalactosyl-sn-glycerols
- Alternative Parents
- Glycosyldiacylglycerols / Fatty acyl glycosides of mono- and disaccharides / Disaccharides / O-glycosyl compounds / Fatty acid esters / Dicarboxylic acids and derivatives / Oxanes / Secondary alcohols / Carboxylic acid esters / Polyols show 6 more
- Substituents
- 3-o-beta-d-digalactosyl-sn-glycerol / Acetal / Alcohol / Aliphatic heteromonocyclic compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Dicarboxylic acid or derivatives / Disaccharide / Fatty acid ester show 17 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LDQFLSUQYHBXSX-HXXRYREZSA-N
- InChI
- InChI=1S/C51H96O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h39-41,44-52,55-60H,3-38H2,1-2H3/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1
- IUPAC Name
- (2S)-1-(octadecanoyloxy)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}propan-2-yl octadecanoate
- SMILES
- [H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(CO[C@]1([H])O[C@]([H])(CO[C@@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O)OC(=O)CCCCCCCCCCCCCCCCC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 15991538
- PubChem Substance
- 46504754
- ChemSpider
- 13122473
- ZINC
- ZINC000255225655
- PDBe Ligand
- DGD
- PDB Entries
- 1ppr / 1rwt / 2axt / 2bhw / 2c9e / 2x1z / 2x20 / 2x21 / 3a0b / 3a0h … show 219 more
Clinical Trials
- Clinical Trials
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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 0.00208 mg/mL ALOGPS logP 7.09 ALOGPS logP 10.24 Chemaxon logS -5.7 ALOGPS pKa (Strongest Acidic) 11.91 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 231.13 Å2 Chemaxon Rotatable Bond Count 44 Chemaxon Refractivity 250.93 m3·mol-1 Chemaxon Polarizability 114.03 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 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 - 0.6664 Blood Brain Barrier - 0.6632 Caco-2 permeable - 0.8117 P-glycoprotein substrate Substrate 0.7604 P-glycoprotein inhibitor I Non-inhibitor 0.5945 P-glycoprotein inhibitor II Non-inhibitor 0.6022 Renal organic cation transporter Non-inhibitor 0.8239 CYP450 2C9 substrate Non-substrate 0.8552 CYP450 2D6 substrate Non-substrate 0.8571 CYP450 3A4 substrate Substrate 0.5134 CYP450 1A2 substrate Non-inhibitor 0.889 CYP450 2C9 inhibitor Non-inhibitor 0.8872 CYP450 2D6 inhibitor Non-inhibitor 0.9234 CYP450 2C19 inhibitor Non-inhibitor 0.8373 CYP450 3A4 inhibitor Non-inhibitor 0.7078 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9559 Ames test Non AMES toxic 0.9369 Carcinogenicity Non-carcinogens 0.9487 Biodegradation Not ready biodegradable 0.7454 Rat acute toxicity 2.0992 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9383 hERG inhibition (predictor II) Inhibitor 0.6073
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 387.38515 predictedDarkChem Lite v0.1.0 [M-H]- 276.38907 predictedDeepCCS 1.0 (2019) [M+H]+ 278.11197 predictedDeepCCS 1.0 (2019) [M+Na]+ 284.65506 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52