NAV

3'-O-N-Octanoyl-a-D-Glucopyranosyl-B-D-Fructofuranoside

Identification

Generic Name
3'-O-N-Octanoyl-a-D-Glucopyranosyl-B-D-Fructofuranoside
DrugBank Accession Number
DB02346
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 468.4926
Monoisotopic: 468.220676616
Chemical Formula
C20H36O12
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UProbable cysteine desulfuraseNot AvailableSynechocystis sp. (strain PCC 6803 / Kazusa)
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 saccharolipids. These are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Saccharolipids
Sub Class
Not Available
Direct Parent
Saccharolipids
Alternative Parents
O-glycosyl compounds / Disaccharides / C-glycosyl compounds / Ketals / Fatty acid esters / Oxanes / Tetrahydrofurans / Secondary alcohols / Carboxylic acid esters / Oxacyclic compounds
show 5 more
Substituents
Acetal / Alcohol / Aliphatic heteromonocyclic compound / C-glycosyl compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Disaccharide / Fatty acid ester / Fatty acyl
show 15 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
NMVDZWILYFXVBZ-PQJCEUABSA-N
InChI
InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(24)30-17-14(25)11(8-21)29-19(16(17)27)32-20(10-23)18(28)15(26)12(9-22)31-20/h11-12,14-19,21-23,25-28H,2-10H2,1H3/t11-,12-,14-,15-,16-,17+,18+,19-,20+/m1/s1
IUPAC Name
(2R,3R,4S,5R,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl octanoate
SMILES
[H][C@]1(CO)O[C@@](CO)(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(OC(=O)CCCCCCC)[C@@]2([H])O)[C@@]([H])(O)[C@]1([H])O

References

General References
Not Available
PubChem Compound
448657
PubChem Substance
46507080
ChemSpider
395389
ZINC
ZINC000016051512
PDB Entries
1t3i

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 Solubility16.9 mg/mLALOGPS
logP-0.79ALOGPS
logP-1.2Chemaxon
logS-1.4ALOGPS
pKa (Strongest Acidic)11.86Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area195.6 Å2Chemaxon
Rotatable Bond Count13Chemaxon
Refractivity105.56 m3·mol-1Chemaxon
Polarizability47.46 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.5258
Blood Brain Barrier-0.5565
Caco-2 permeable-0.7939
P-glycoprotein substrateSubstrate0.6904
P-glycoprotein inhibitor INon-inhibitor0.7482
P-glycoprotein inhibitor IINon-inhibitor0.8287
Renal organic cation transporterNon-inhibitor0.8207
CYP450 2C9 substrateNon-substrate0.8436
CYP450 2D6 substrateNon-substrate0.8234
CYP450 3A4 substrateNon-substrate0.5134
CYP450 1A2 substrateNon-inhibitor0.8744
CYP450 2C9 inhibitorNon-inhibitor0.878
CYP450 2D6 inhibitorNon-inhibitor0.9316
CYP450 2C19 inhibitorNon-inhibitor0.8365
CYP450 3A4 inhibitorNon-inhibitor0.9001
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9268
Ames testNon AMES toxic0.9008
CarcinogenicityNon-carcinogens0.9581
BiodegradationNot ready biodegradable0.6308
Rat acute toxicity2.0279 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9614
hERG inhibition (predictor II)Non-inhibitor0.5271
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/MSsplash10-014i-0100900000-1c18043178ec90038218
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-07xu-4828900000-305c9e2d7b6ac31e7b65
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05mk-0912200000-826c6631d66b5d52d89b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-8509500000-566a64b43b11e111dc7e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9503000000-f13b834895597ea30ce4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9414200000-0edb987e4e68599583aa
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-185.38173
predicted
DeepCCS 1.0 (2019)
[M+H]+187.60344
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.59286
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Probable cysteine desulfurase
Kind
Protein
Organism
Synechocystis sp. (strain PCC 6803 / Kazusa)
Pharmacological action
Unknown
General Function
Pyridoxal phosphate binding
Specific Function
Catalyzes the removal of elemental sulfur and selenium atoms from L-cysteine, L-cystine, L-selenocysteine, and L-selenocystine to produce L-alanine.
Gene Name
csd
Uniprot ID
Q55793
Uniprot Name
Probable cysteine desulfurase
Molecular Weight
46411.275 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:15