Identification

Generic Name
Digalactosyl Diacyl Glycerol (Dgdg)
DrugBank Accession Number
DB03426
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 949.2989
Monoisotopic: 948.674922402
Chemical Formula
C51H96O15
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
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 139 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.00208 mg/mLALOGPS
logP7.09ALOGPS
logP10.24ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)11.91ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area231.13 Å2ChemAxon
Rotatable Bond Count44ChemAxon
Refractivity250.93 m3·mol-1ChemAxon
Polarizability114.03 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6664
Blood Brain Barrier-0.6632
Caco-2 permeable-0.8117
P-glycoprotein substrateSubstrate0.7604
P-glycoprotein inhibitor INon-inhibitor0.5945
P-glycoprotein inhibitor IINon-inhibitor0.6022
Renal organic cation transporterNon-inhibitor0.8239
CYP450 2C9 substrateNon-substrate0.8552
CYP450 2D6 substrateNon-substrate0.8571
CYP450 3A4 substrateSubstrate0.5134
CYP450 1A2 substrateNon-inhibitor0.889
CYP450 2C9 inhibitorNon-inhibitor0.8872
CYP450 2D6 inhibitorNon-inhibitor0.9234
CYP450 2C19 inhibitorNon-inhibitor0.8373
CYP450 3A4 inhibitorNon-inhibitor0.7078
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9559
Ames testNon AMES toxic0.9369
CarcinogenicityNon-carcinogens0.9487
BiodegradationNot ready biodegradable0.7454
Rat acute toxicity2.0992 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9383
hERG inhibition (predictor II)Inhibitor0.6073
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52