[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis(1H-pyrrole-2-carbonyloxy)oxan-2-yl]methyl 1H-pyrrole-2-carboxylate
| Internal ID | b01072dc-f202-4ecc-a1e7-945ff68513d2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses |
| IUPAC Name | [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis(1H-pyrrole-2-carbonyloxy)oxan-2-yl]methyl 1H-pyrrole-2-carboxylate |
| SMILES (Canonical) | C1=CNC(=C1)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC=CN3)OC(=O)C4=CC=CN4)O)O |
| SMILES (Isomeric) | C1=CNC(=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC=CN3)OC(=O)C4=CC=CN4)O)O |
| InChI | InChI=1S/C21H21N3O9/c25-15-14(10-30-18(27)11-4-1-7-22-11)31-21(33-20(29)13-6-3-9-24-13)17(16(15)26)32-19(28)12-5-2-8-23-12/h1-9,14-17,21-26H,10H2/t14-,15-,16+,17-,21+/m1/s1 |
| InChI Key | PEWLFUFCUXJGIA-IALVOCICSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H21N3O9 |
| Molecular Weight | 459.40 g/mol |
| Exact Mass | 459.12777926 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis(1H-pyrrole-2-carbonyloxy)oxan-2-yl]methyl 1H-pyrrole-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/61380e80-8453-11ee-aaa5-b77ffd82bfda.jpg "2D Structure of [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis(1H-pyrrole-2-carbonyloxy)oxan-2-yl]methyl 1H-pyrrole-2-carboxylate")
| 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 | 97.26% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.26% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.78% | 98.95% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 91.68% | 95.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.78% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.37% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.38% | 97.09% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.40% | 83.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.21% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.99% | 99.17% |
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.
| Phyllanthus acuminatus |
| Virola surinamensis |
| PubChem | 101414001 |
| LOTUS | LTS0106501 |
| wikiData | Q105274037 |