Inosinic acid
Relevant Data
Food Additives Approved by WHO:
General Information
| Chemical name | Inosinic acid |
| E No. | E 630 |
| INS. | 630 |
| CAS number | 131-99-7 |
| Group | No |
| Component of the group |
Group I, Additives (Group I) Ribonucleotides (E 626 - 635) |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8582 |
| IUPAC Name | [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate |
| InChI | InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 |
| InChI Key | GRSZFWQUAKGDAV-KQYNXXCUSA-N |
| Canonical SMILES | C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O |
| Molecular Formula | C10H13N4O8P |
| Wikipedia | inosinic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 348.208 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 4 |
| Complexity | 555.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B z v A I A A A A A A A A A A A A A A A A A A W J A A A A g A A A A A A A A A E A B g A A A H g A Q C C A A C B z h l g Y F s B f M F x C o Q Q d x d I C A g C 0 X E K A B U I G o V E C D W A p A y C A e Q I A P A A L T A G D w M A I 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 | 176.0 |
| Monoisotopic Mass | 348.047 |
| Exact Mass | 348.047 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Defined Atom Stereocenter Count | 4 |
| 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+ | 0.8446 |
| Human Intestinal Absorption | HIA- | 0.6465 |
| Caco-2 Permeability | Caco2- | 0.7846 |
| P-glycoprotein Substrate | Non-substrate | 0.6408 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9088 |
| Non-inhibitor | 0.9537 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9512 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5281 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7918 |
| CYP450 2D6 Substrate | Non-substrate | 0.8409 |
| CYP450 3A4 Substrate | Non-substrate | 0.5361 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8701 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9332 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8969 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9266 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9471 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9654 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9629 |
| Non-inhibitor | 0.8388 | |
| AMES Toxicity | Non AMES toxic | 0.9292 |
| Carcinogens | Non-carcinogens | 0.9094 |
| Fish Toxicity | High FHMT | 0.8715 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9483 |
| Honey Bee Toxicity | Low HBT | 0.6767 |
| Biodegradation | Not ready biodegradable | 0.7728 |
| Acute Oral Toxicity | III | 0.6100 |
| Carcinogenicity (Three-class) | Non-required | 0.6023 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5599 | LogS |
| Caco-2 Permeability | -0.8395 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9834 | LD50, mol/kg |
| Fish Toxicity | 1.4925 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4024 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Nucleosides, nucleotides, and analogues |
| Class | Purine nucleotides |
| Subclass | Purine ribonucleotides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Purine ribonucleoside monophosphates |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Purine ribonucleoside monophosphate - Pentose phosphate - Pentose-5-phosphate - Glycosyl compound - N-glycosyl compound - 6-oxopurine - Hypoxanthine - Monosaccharide phosphate - Pentose monosaccharide - Imidazopyrimidine - Purine - Pyrimidone - Monoalkyl phosphate - Alkyl phosphate - Pyrimidine - Phosphoric acid ester - Organic phosphoric acid derivative - N-substituted imidazole - Monosaccharide - Tetrahydrofuran - Vinylogous amide - Azole - Imidazole - Heteroaromatic compound - Secondary alcohol - 1,2-diol - Lactam - Organoheterocyclic compound - Azacycle - Oxacycle - Alcohol - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached. |
From ClassyFire
Targets
- General Function:
- Metal ion binding
- Specific Function:
- Catalyzes the conversion of inosine 5'-phosphate (IMP) to xanthosine 5'-phosphate (XMP), the first committed and rate-limiting step in the de novo synthesis of guanine nucleotides, and therefore plays an important role in the regulation of cell growth.
- Gene Name:
- guaB
- Uniprot ID:
- P0C0H6
- Molecular Weight:
- 52806.77 Da
- General Function:
- Phosphate ion binding
- Specific Function:
- Component of the purine nucleotide cycle (PNC), which interconverts IMP and AMP to regulate the nucleotide levels in various tissues, and which contributes to glycolysis and ammoniagenesis. Catalyzes the first committed step in the biosynthesis of AMP from IMP (By similarity).
- Gene Name:
- ADSSL1
- Uniprot ID:
- Q8N142
- Molecular Weight:
- 50208.16 Da
- General Function:
- Nucleotide binding
- Specific Function:
- Acts preferentially on hypoxanthine; has very low activity towards guanine. Inactive towards xanthine.
- Gene Name:
- hpt
- Uniprot ID:
- P0A9M2
- Molecular Weight:
- 20115.025 Da
- General Function:
- Magnesium ion binding
- Specific Function:
- Plays an important role in the de novo pathway of purine nucleotide biosynthesis. Catalyzes the first committed step in the biosynthesis of AMP from IMP.
- Gene Name:
- purA
- Uniprot ID:
- Q83P33
- Molecular Weight:
- 47314.555 Da
- General Function:
- Hypoxanthine phosphoribosyltransferase activity
- Gene Name:
- HGPRTase
- Uniprot ID:
- Q27796
- Molecular Weight:
- 25529.02 Da
- General Function:
- Pyridoxal phosphate binding
- Specific Function:
- Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known phosphorylases share catalytic and structural properties.
- Gene Name:
- PYGM
- Uniprot ID:
- P11217
- Molecular Weight:
- 97091.265 Da
- General Function:
- Magnesium ion binding
- Specific Function:
- Plays an important role in the de novo pathway of purine nucleotide biosynthesis. Catalyzes the first committed step in the biosynthesis of AMP from IMP.
- Gene Name:
- purA
- Uniprot ID:
- P0A7D4
- Molecular Weight:
- 47344.585 Da
- General Function:
- Rna binding
- Specific Function:
- Catalyzes the conversion of inosine 5'-phosphate (IMP) to xanthosine 5'-phosphate (XMP), the first committed and rate-limiting step in the de novo synthesis of guanine nucleotides, and therefore plays an important role in the regulation of cell growth. Could also have a single-stranded nucleic acid-binding activity and could play a role in RNA and/or DNA metabolism. It may also have a role in the development of malignancy and the growth progression of some tumors.
- Gene Name:
- IMPDH2
- Uniprot ID:
- P12268
- Molecular Weight:
- 55804.495 Da
From T3DB