D-RIBOSE
General Information
| Mainterm | D-RIBOSE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 50-69-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5311110 |
| IUPAC Name | (2R,3R,4R)-2,3,4,5-tetrahydroxypentanal |
| InChI | InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1 |
| InChI Key | PYMYPHUHKUWMLA-LMVFSUKVSA-N |
| Canonical SMILES | C(C(C(C(C=O)O)O)O)O |
| Molecular Formula | C5H10O5 |
| Wikipedia | D-ribofuranose |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 150.13 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Complexity | 104.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A C A A A C B S g g A I A A A A A A g A I A A g Q g A I A A A A A A A A A A A F A A A A B E B Y A A A A A Q A A F I A A B A A D K B A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 98.0 |
| Monoisotopic Mass | 150.053 |
| Exact Mass | 150.053 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 3 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.5569 |
| Human Intestinal Absorption | HIA+ | 0.8269 |
| Caco-2 Permeability | Caco2- | 0.8842 |
| P-glycoprotein Substrate | Non-substrate | 0.6771 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9568 |
| Non-inhibitor | 0.9378 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9388 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6838 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8595 |
| CYP450 2D6 Substrate | Non-substrate | 0.8847 |
| CYP450 3A4 Substrate | Non-substrate | 0.7206 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8505 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9411 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9366 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9420 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9065 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9652 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9883 |
| Non-inhibitor | 0.9385 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.8077 |
| Fish Toxicity | Low FHMT | 0.8524 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9429 |
| Honey Bee Toxicity | High HBT | 0.6535 |
| Biodegradation | Ready biodegradable | 0.9596 |
| Acute Oral Toxicity | IV | 0.6209 |
| Carcinogenicity (Three-class) | Non-required | 0.7860 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 1.0125 | LogS |
| Caco-2 Permeability | -0.2875 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.0110 | LD50, mol/kg |
| Fish Toxicity | 2.6915 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2020 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbohydrates and carbohydrate conjugates |
| Intermediate Tree Nodes | Monosaccharides |
| Direct Parent | Pentoses |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Pentose monosaccharide - Beta-hydroxy aldehyde - Alpha-hydroxyaldehyde - Secondary alcohol - Polyol - Organic oxide - Hydrocarbon derivative - Short-chain aldehyde - Primary alcohol - Carbonyl group - Aldehyde - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms. |
From ClassyFire