(2R,3R,4S)-5-amino-2-[[(2R,3S)-2-amino-3-hydroxy-3-[(3S,5R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoyl]amino]-3,4-dihydroxypentanoic acid
| Internal ID | 4a4d457a-e5e7-40e5-a89a-cc746200cab1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2R,3R,4S)-5-amino-2-[[(2R,3S)-2-amino-3-hydroxy-3-[(3S,5R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoyl]amino]-3,4-dihydroxypentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H22N4O8/c14-2-4(18)10(20)9(13(23)24)16-12(22)8(15)11(21)5-3-17-6(19)1-7(17)25-5/h4-5,7-11,18,20-21H,1-3,14-15H2,(H,16,22)(H,23,24)/t4-,5-,7+,8+,9+,10-,11+/m0/s1 |
| InChI Key | XBWUFTNBJKUSQL-PSYUQFNLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H22N4O8 |
| Molecular Weight | 362.34 g/mol |
| Exact Mass | 362.14376367 g/mol |
| Topological Polar Surface Area (TPSA) | 209.00 Ų |
| XlogP | -7.70 |
| Atomic LogP (AlogP) | -5.12 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S)-5-amino-2-[[(2R,3S)-2-amino-3-hydroxy-3-[(3S,5R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoyl]amino]-3,4-dihydroxypentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d3bf05e0-86b8-11ee-afc1-85559a4626d5.jpg "2D Structure of (2R,3R,4S)-5-amino-2-[[(2R,3S)-2-amino-3-hydroxy-3-[(3S,5R)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoyl]amino]-3,4-dihydroxypentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7854 | 78.54% |
| Caco-2 | - | 0.9173 | 91.73% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.6018 | 60.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9326 | 93.26% |
| OATP1B3 inhibitior | + | 0.9381 | 93.81% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9636 | 96.36% |
| P-glycoprotein inhibitior | - | 0.8784 | 87.84% |
| P-glycoprotein substrate | + | 0.5511 | 55.11% |
| CYP3A4 substrate | + | 0.5314 | 53.14% |
| CYP2C9 substrate | - | 0.6182 | 61.82% |
| CYP2D6 substrate | - | 0.7994 | 79.94% |
| CYP3A4 inhibition | - | 0.9835 | 98.35% |
| CYP2C9 inhibition | - | 0.9278 | 92.78% |
| CYP2C19 inhibition | - | 0.8930 | 89.30% |
| CYP2D6 inhibition | - | 0.9283 | 92.83% |
| CYP1A2 inhibition | - | 0.9095 | 90.95% |
| CYP2C8 inhibition | - | 0.9234 | 92.34% |
| CYP inhibitory promiscuity | - | 0.9958 | 99.58% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5667 | 56.67% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9844 | 98.44% |
| Skin irritation | - | 0.7426 | 74.26% |
| Skin corrosion | - | 0.9195 | 91.95% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5387 | 53.87% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6803 | 68.03% |
| skin sensitisation | - | 0.8712 | 87.12% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5221 | 52.21% |
| Acute Oral Toxicity (c) | III | 0.5395 | 53.95% |
| Estrogen receptor binding | + | 0.6481 | 64.81% |
| Androgen receptor binding | - | 0.5849 | 58.49% |
| Thyroid receptor binding | - | 0.5545 | 55.45% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5584 | 55.84% |
| PPAR gamma | - | 0.5320 | 53.20% |
| Honey bee toxicity | - | 0.9333 | 93.33% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.9277 | 92.77% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.52% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.07% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.75% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.55% | 90.17% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 90.44% | 80.71% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.11% | 95.58% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.70% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.60% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.28% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.20% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.95% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.71% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.90% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.73% | 93.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.16% | 98.03% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.38% | 98.05% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.57% | 98.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.41% | 100.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 81.62% | 88.42% |
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 | 162895578 |
| LOTUS | LTS0174856 |
| wikiData | Q105324769 |