[(2R)-3-[[(2R)-1-[(2S,3aR,5S,6S,7aS)-2-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylcarbamoyl]-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
| Internal ID | 521cf6d6-7468-48d4-8051-4e8fd8d931f1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives |
| IUPAC Name | [(2R)-3-[[(2R)-1-[(2S,3aR,5S,6S,7aS)-2-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylcarbamoyl]-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H44N6O10S/c1-14(2)8-17(30-24(36)22(41-3)13-42-43(38,39)40)25(37)32-18-11-21(34)20(33)10-16(18)9-19(32)23(35)29-6-4-15-5-7-31(12-15)26(27)28/h5,14,16-22,33-34H,4,6-13H2,1-3H3,(H3,27,28)(H,29,35)(H,30,36)(H,38,39,40)/t16-,17-,18+,19+,20+,21+,22-/m1/s1 |
| InChI Key | XFONAXJFTHXSHW-FAWMDMTCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H44N6O10S |
| Molecular Weight | 632.70 g/mol |
| Exact Mass | 632.28396280 g/mol |
| Topological Polar Surface Area (TPSA) | 253.00 Ų |
| XlogP | -2.20 |
| There are no found synonyms. |
![2D Structure of [(2R)-3-[[(2R)-1-[(2S,3aR,5S,6S,7aS)-2-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylcarbamoyl]-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/7234c2d0-867f-11ee-a8ab-41a5e77e9e6e.jpg "2D Structure of [(2R)-3-[[(2R)-1-[(2S,3aR,5S,6S,7aS)-2-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylcarbamoyl]-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate")
| 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 | 99.63% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.05% | 98.95% |
| CHEMBL204 | P00734 | Thrombin | 97.68% | 96.01% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 94.61% | 95.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 94.43% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.22% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.89% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.75% | 90.17% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 93.29% | 96.03% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.57% | 97.21% |
| CHEMBL5028 | O14672 | ADAM10 | 92.50% | 97.50% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 92.25% | 96.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.06% | 97.09% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 91.67% | 98.05% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 91.59% | 98.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.73% | 97.14% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 89.24% | 83.10% |
| CHEMBL1801 | P00747 | Plasminogen | 89.22% | 92.44% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.96% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.63% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.59% | 90.71% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 88.58% | 97.47% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 87.99% | 81.88% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 87.89% | 96.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.26% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.41% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.14% | 94.45% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 85.96% | 100.00% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 85.53% | 98.44% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 85.53% | 90.24% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.47% | 95.93% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.34% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.81% | 89.63% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 84.73% | 96.28% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.28% | 98.59% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.09% | 96.90% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 83.50% | 96.67% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.79% | 92.29% |
| CHEMBL3837 | P07711 | Cathepsin L | 82.53% | 96.61% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.12% | 95.83% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.20% | 90.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.09% | 85.31% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.09% | 97.25% |
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 | 163193757 |
| LOTUS | LTS0072053 |
| wikiData | Q105327136 |