3-[3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid
| Internal ID | 08518566-f79f-469c-976c-190888b83a99 |
| Taxonomy | Nucleosides, nucleotides, and analogues > 5-deoxyribonucleosides |
| IUPAC Name | 3-[3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid |
| SMILES (Canonical) | C1=CC(=CC(=C1)C(=O)O)C(=O)CCC2C(C(C(O2)N3C=NC4=C3NC=NC4=O)O)O |
| SMILES (Isomeric) | C1=CC(=CC(=C1)C(=O)O)C(=O)CC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC=NC4=O)O)O |
| InChI | InChI=1S/C19H18N4O7/c24-11(9-2-1-3-10(6-9)19(28)29)4-5-12-14(25)15(26)18(30-12)23-8-22-13-16(23)20-7-21-17(13)27/h1-3,6-8,12,14-15,18,25-26H,4-5H2,(H,28,29)(H,20,21,27)/t12-,14-,15-,18-/m1/s1 |
| InChI Key | VEDWXCWBMDQNCV-SCFUHWHPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H18N4O7 |
| Molecular Weight | 414.40 g/mol |
| Exact Mass | 414.11754893 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | -0.80 |
| There are no found synonyms. |
![2D Structure of 3-[3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3-3-2r3s4r5r-34-dihydroxy-5-6-oxo-3h-purin-9-yloxolan-2-ylpropanoylbenzoic-acid.jpg "2D Structure of 3-[3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.35% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.32% | 86.33% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 94.39% | 87.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.86% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.05% | 98.95% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 91.69% | 81.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.15% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.97% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.83% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.70% | 89.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 88.32% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.62% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.59% | 97.09% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 83.86% | 88.84% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.73% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 10364451 |
| LOTUS | LTS0110994 |
| wikiData | Q27122539 |