[(2R)-3-[[(2S)-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]-3-methyl-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
| Internal ID | cae93b68-3504-4ba3-bae6-10a584bb075c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | [(2R)-3-[[(2S)-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]-3-methyl-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate |
| SMILES (Canonical) | CC(C)C(C(=O)N1C2CC(C(CC2CC1C(=O)NCCC3=CCN(C3)C(=N)N)O)O)NC(=O)C(COS(=O)(=O)O)OC |
| SMILES (Isomeric) | CC(C)[C@@H](C(=O)N1[C@H]2C[C@@H]([C@H](C[C@H]2C[C@H]1C(=O)NCCC3=CCN(C3)C(=N)N)O)O)NC(=O)[C@@H](COS(=O)(=O)O)OC |
| InChI | InChI=1S/C25H42N6O10S/c1-13(2)21(29-23(35)20(40-3)12-41-42(37,38)39)24(36)31-16-10-19(33)18(32)9-15(16)8-17(31)22(34)28-6-4-14-5-7-30(11-14)25(26)27/h5,13,15-21,32-33H,4,6-12H2,1-3H3,(H3,26,27)(H,28,34)(H,29,35)(H,37,38,39)/t15-,16+,17+,18+,19+,20-,21+/m1/s1 |
| InChI Key | RAKBHGFGBPSKNX-XYIAWKELSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H42N6O10S |
| Molecular Weight | 618.70 g/mol |
| Exact Mass | 618.26831273 g/mol |
| Topological Polar Surface Area (TPSA) | 253.00 Ų |
| XlogP | -2.60 |
| There are no found synonyms. |
![2D Structure of [(2R)-3-[[(2S)-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]-3-methyl-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/49c24a00-8716-11ee-8b52-9b5c871a6f8d.jpg "2D Structure of [(2R)-3-[[(2S)-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]-3-methyl-1-oxobutan-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 | 99.54% | 96.09% |
| CHEMBL204 | P00734 | Thrombin | 99.04% | 96.01% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.35% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.90% | 97.21% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 92.79% | 95.71% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 92.77% | 96.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.44% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.68% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 91.32% | 97.50% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 90.60% | 81.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.49% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.17% | 98.59% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.99% | 97.09% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 89.80% | 96.76% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.76% | 94.33% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.30% | 93.67% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 88.28% | 96.25% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 88.23% | 97.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.01% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.15% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.99% | 90.71% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 86.95% | 98.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.54% | 97.25% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.53% | 94.66% |
| CHEMBL3836 | P53667 | LIM domain kinase 1 | 86.41% | 90.05% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 86.01% | 96.28% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.70% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.65% | 95.89% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.44% | 100.00% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 85.05% | 92.38% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.08% | 94.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.01% | 91.03% |
| CHEMBL3776 | Q14790 | Caspase-8 | 83.78% | 97.06% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 83.74% | 100.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 83.49% | 96.67% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 82.19% | 88.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.03% | 96.77% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.91% | 95.83% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 81.89% | 89.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.28% | 97.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.26% | 96.90% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.08% | 89.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.82% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.80% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.63% | 93.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.43% | 95.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.18% | 90.24% |
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 | 163190553 |
| LOTUS | LTS0125503 |
| wikiData | Q105232662 |