H-Tyr(SO3H)-Ile-Tyr(SO3H)-Thr-Gln-OH
| Internal ID | 39973059-334e-4404-a4bb-7f13a1d44c37 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | CCC(C)C(C(=O)NC(CC1=CC=C(C=C1)OS(=O)(=O)O)C(=O)NC(C(C)O)C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)OS(=O)(=O)O)N |
| SMILES (Isomeric) | CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OS(=O)(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)OS(=O)(=O)O)N |
| InChI | InChI=1S/C33H46N6O16S2/c1-4-17(2)27(38-29(42)23(34)15-19-5-9-21(10-6-19)54-56(48,49)50)31(44)37-25(16-20-7-11-22(12-8-20)55-57(51,52)53)30(43)39-28(18(3)40)32(45)36-24(33(46)47)13-14-26(35)41/h5-12,17-18,23-25,27-28,40H,4,13-16,34H2,1-3H3,(H2,35,41)(H,36,45)(H,37,44)(H,38,42)(H,39,43)(H,46,47)(H,48,49,50)(H,51,52,53)/t17-,18+,23-,24-,25-,27-,28-/m0/s1 |
| InChI Key | BSUVNQLYZGXYQY-SIDFPDLGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H46N6O16S2 |
| Molecular Weight | 846.90 g/mol |
| Exact Mass | 846.24117175 g/mol |
| Topological Polar Surface Area (TPSA) | 387.00 Ų |
| XlogP | -3.90 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.66% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.71% | 83.82% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.58% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.16% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.75% | 93.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.51% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.07% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.69% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.96% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.82% | 95.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.09% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.78% | 97.21% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.95% | 92.29% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.81% | 90.20% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.02% | 94.45% |
| CHEMBL209 | P07477 | Trypsin I | 87.04% | 90.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 86.47% | 97.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.43% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.12% | 91.19% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.52% | 98.33% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 85.07% | 98.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.87% | 93.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 83.76% | 92.32% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.21% | 90.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.51% | 94.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.05% | 96.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.18% | 100.00% |
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.
To see more specific details click the taxa you are interested in.
| Asparagus officinalis |
| PubChem | 11308921 |
| LOTUS | LTS0057170 |
| wikiData | Q76416941 |