3-(Acetyloxymethyl)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
| Internal ID | 6b1a2de1-454e-4091-ad28-223500fd4b76 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | 3-(acetyloxymethyl)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H23N3O9S/c1-8(21)29-6-9-7-30-16-17(28-2,15(27)20(16)12(9)14(25)26)19-11(22)5-3-4-10(18)13(23)24/h10,16H,3-7,18H2,1-2H3,(H,19,22)(H,23,24)(H,25,26) |
| InChI Key | ORQHMODRGXTBFU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H23N3O9S |
| Molecular Weight | 445.40 g/mol |
| Exact Mass | 445.11550049 g/mol |
| Topological Polar Surface Area (TPSA) | 211.00 Ų |
| XlogP | -3.70 |
| There are no found synonyms. |
![2D Structure of 3-(Acetyloxymethyl)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c6338040-8562-11ee-a11c-75c452925fc4.jpg "2D Structure of 3-(Acetyloxymethyl)-7-[(5-amino-5-carboxypentanoyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic 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 | 99.27% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.51% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.61% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.51% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.42% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.35% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.98% | 91.19% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.63% | 99.35% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.11% | 97.21% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 86.76% | 92.29% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.63% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.23% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.07% | 99.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.13% | 94.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.68% | 98.03% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.42% | 97.29% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.05% | 96.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.82% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.70% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.10% | 95.56% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.77% | 93.04% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.73% | 85.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.68% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.20% | 93.10% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.02% | 96.47% |
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 | 12783681 |
| LOTUS | LTS0221689 |
| wikiData | Q105198378 |