NAV

MONOGALACTOSYL-DIACYLGLYCEROL

Identification

Generic Name
MONOGALACTOSYL-DIACYLGLYCEROL
DrugBank Accession Number
DB04735
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 688.9723
Monoisotopic: 688.512548524
Chemical Formula
C38H72O10
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPhotosystem Q(B) protein 1Not AvailableThermosynechococcus elongatus (strain BP-1)
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 glycosyldiacylglycerols. These are diacylglycerols that carry a saccharide moiety linked to the glycerol.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Glycerolipids
Sub Class
Glycosylglycerols
Direct Parent
Glycosyldiacylglycerols
Alternative Parents
Fatty acyl glycosides of mono- and disaccharides / Hexoses / O-glycosyl compounds / Fatty acid esters / Oxanes / Dicarboxylic acids and derivatives / Secondary alcohols / Carboxylic acid esters / Polyols / Oxacyclic compounds
show 5 more
Substituents
Acetal / Alcohol / Aliphatic heteromonocyclic compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Dicarboxylic acid or derivatives / Fatty acid ester / Fatty acyl / Fatty acyl glycoside
show 16 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
FIJGNIAJTZSERN-DQQGJSMTSA-N
InChI
InChI=1S/C38H72O10/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-34(41)47-31(30-46-38-37(44)36(43)35(42)32(28-39)48-38)29-45-33(40)26-24-22-20-18-14-12-10-8-6-4-2/h31-32,35-39,42-44H,3-30H2,1-2H3/t31-,32+,35+,36+,37+,38-/m1/s1
IUPAC Name
(2S)-1-(tridecanoyloxy)-3-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl hexadecanoate
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)COC(=O)CCCCCCCCCCCC

References

General References
Not Available
PubChem Compound
5327038
PubChem Substance
46507411
ChemSpider
4484303
ChEBI
17615
ZINC
ZINC000053683624
PDBe Ligand
MGE
PDB Entries
2axt / 3a0b / 3a0h / 7czl / 7dxa / 7dxh

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 Solubility0.000905 mg/mLALOGPS
logP7.58ALOGPS
logP8.9Chemaxon
logS-5.9ALOGPS
pKa (Strongest Acidic)12.21Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area151.98 Å2Chemaxon
Rotatable Bond Count34Chemaxon
Refractivity186.31 m3·mol-1Chemaxon
Polarizability84.14 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6916
Blood Brain Barrier-0.5956
Caco-2 permeable-0.7761
P-glycoprotein substrateSubstrate0.7183
P-glycoprotein inhibitor INon-inhibitor0.7737
P-glycoprotein inhibitor IINon-inhibitor0.7067
Renal organic cation transporterNon-inhibitor0.8654
CYP450 2C9 substrateNon-substrate0.8692
CYP450 2D6 substrateNon-substrate0.8478
CYP450 3A4 substrateNon-substrate0.522
CYP450 1A2 substrateNon-inhibitor0.8695
CYP450 2C9 inhibitorNon-inhibitor0.8882
CYP450 2D6 inhibitorNon-inhibitor0.9107
CYP450 2C19 inhibitorNon-inhibitor0.771
CYP450 3A4 inhibitorNon-inhibitor0.7022
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9677
Ames testNon AMES toxic0.8844
CarcinogenicityNon-carcinogens0.9459
BiodegradationReady biodegradable0.7498
Rat acute toxicity1.8832 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9279
hERG inhibition (predictor II)Non-inhibitor0.587
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/MSsplash10-0c03-9332315000-62d998e74aa4958e85d8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-08mr-0790713000-d6765420d7a2994b98ac
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6r-6590854000-800f403cd9ca0a01c9f5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0596-9340023000-74f96484da664f09c25a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9321010000-16c7c348a3b792b4a9a0
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052b-3491210000-68775358610d6e179bd9
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-260.3285
predicted
DeepCCS 1.0 (2019)
[M+H]+262.15338
predicted
DeepCCS 1.0 (2019)
[M+Na]+267.7592
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Photosystem Q(B) protein 1
Kind
Protein
Organism
Thermosynechococcus elongatus (strain BP-1)
Pharmacological action
Unknown
General Function
Oxidoreductase activity
Specific Function
Photosystem II (PSII) is a light-driven water: plastoquinone oxidoreductase that uses light energy to abstract electrons from H(2)O, generating O(2) and a proton gradient subsequently used for ATP ...
Gene Name
psbA1
Uniprot ID
P0A444
Uniprot Name
Photosystem II protein D1 1
Molecular Weight
39736.205 Da

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52