3'-O-N-Octanoyl-a-D-Glucopyranosyl-B-D-Fructofuranoside
Star0
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
- Weight
- Average: 468.4926
Monoisotopic: 468.220676616 - Chemical Formula
- C20H36O12
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- 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
Target Actions Organism UProbable cysteine desulfurase Not Available Synechocystis 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
- 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 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
- External Links
- PubChem Compound
- 448657
- PubChem Substance
- 46507080
- ChemSpider
- 395389
- ZINC
- ZINC000016051512
- PDB Entries
- 1t3i
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 16.9 mg/mL ALOGPS logP -0.79 ALOGPS logP -1.2 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 11.86 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 195.6 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 105.56 m3·mol-1 Chemaxon Polarizability 47.46 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 + 0.5258 Blood Brain Barrier - 0.5565 Caco-2 permeable - 0.7939 P-glycoprotein substrate Substrate 0.6904 P-glycoprotein inhibitor I Non-inhibitor 0.7482 P-glycoprotein inhibitor II Non-inhibitor 0.8287 Renal organic cation transporter Non-inhibitor 0.8207 CYP450 2C9 substrate Non-substrate 0.8436 CYP450 2D6 substrate Non-substrate 0.8234 CYP450 3A4 substrate Non-substrate 0.5134 CYP450 1A2 substrate Non-inhibitor 0.8744 CYP450 2C9 inhibitor Non-inhibitor 0.878 CYP450 2D6 inhibitor Non-inhibitor 0.9316 CYP450 2C19 inhibitor Non-inhibitor 0.8365 CYP450 3A4 inhibitor Non-inhibitor 0.9001 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9268 Ames test Non AMES toxic 0.9008 Carcinogenicity Non-carcinogens 0.9581 Biodegradation Not ready biodegradable 0.6308 Rat acute toxicity 2.0279 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9614 hERG inhibition (predictor II) Non-inhibitor 0.5271
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0100900000-1c18043178ec90038218 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-07xu-4828900000-305c9e2d7b6ac31e7b65 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-05mk-0912200000-826c6631d66b5d52d89b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-8509500000-566a64b43b11e111dc7e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9503000000-f13b834895597ea30ce4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9414200000-0edb987e4e68599583aa 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]- 185.38173 predictedDeepCCS 1.0 (2019) [M+H]+ 187.60344 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.59286 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsProbable 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
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:15