2-[(3S,3aS,4R,5R,7R,7aR)-7-(2-aminopurin-9-yl)-3,3a,4-trihydroxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
| Internal ID | 57c8774f-7dbb-40de-99cf-dddf8c9cdfde |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | 2-[(3S,3aS,4R,5R,7R,7aR)-7-(2-aminopurin-9-yl)-3,3a,4-trihydroxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30N10O8/c21-7(2-1-3-25-18(22)23)15(33)28-10(17(34)35)11-12(32)20(36)9(31)5-37-13(20)16(38-11)30-6-27-8-4-26-19(24)29-14(8)30/h4,6-7,9-13,16,31-32,36H,1-3,5,21H2,(H,28,33)(H,34,35)(H4,22,23,25)(H2,24,26,29)/t7?,9-,10?,11+,12+,13-,16+,20-/m0/s1 |
| InChI Key | JOTXNJQBWBCEHD-TVGXWQJGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H30N10O8 |
| Molecular Weight | 538.50 g/mol |
| Exact Mass | 538.22480795 g/mol |
| Topological Polar Surface Area (TPSA) | 306.00 Ų |
| XlogP | -7.40 |
| There are no found synonyms. |
![2D Structure of 2-[(3S,3aS,4R,5R,7R,7aR)-7-(2-aminopurin-9-yl)-3,3a,4-trihydroxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d0a2d090-85bb-11ee-94ba-6b8e98fa1f53.jpg "2D Structure of 2-[(3S,3aS,4R,5R,7R,7aR)-7-(2-aminopurin-9-yl)-3,3a,4-trihydroxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetic 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.21% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.16% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.66% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.06% | 95.93% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 94.43% | 92.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.57% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.18% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.92% | 94.45% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 90.50% | 91.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.47% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.01% | 97.21% |
| CHEMBL3891 | P07384 | Calpain 1 | 88.97% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.75% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.08% | 96.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.58% | 93.10% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 87.05% | 97.86% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.85% | 95.89% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.72% | 98.33% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 86.33% | 80.71% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 86.12% | 82.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.11% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.54% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.94% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.75% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.21% | 90.71% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.02% | 98.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.97% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.61% | 93.00% |
| CHEMBL3784 | Q09472 | Histone acetyltransferase p300 | 82.10% | 93.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.63% | 100.00% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 81.62% | 92.38% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.38% | 95.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.01% | 89.00% |
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.
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| There are no matching plants. |
| PubChem | 101986362 |
| LOTUS | LTS0128330 |
| wikiData | Q105132528 |