(2S,3R)-2-[[(2S,3S,4R)-2,5-diamino-3,4-dihydroxypentanoyl]amino]-3-hydroxy-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoic acid
| Internal ID | 2833f34e-77a9-4598-826b-3c15535a3a86 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S,3R)-2-[[(2S,3S,4R)-2,5-diamino-3,4-dihydroxypentanoyl]amino]-3-hydroxy-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoic acid |
| SMILES (Canonical) | C1C2N(C1=O)CC(O2)C(C(C(=O)O)NC(=O)C(C(C(CN)O)O)N)O |
| SMILES (Isomeric) | C1[C@H]2N(C1=O)C[C@@H](O2)[C@@H]([C@@H](C(=O)O)NC(=O)[C@H]([C@@H]([C@@H](CN)O)O)N)O |
| InChI | InChI=1S/C13H22N4O8/c14-2-4(18)10(20)8(15)12(22)16-9(13(23)24)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+/m1/s1 |
| InChI Key | ISKGECSIKHPJAO-DHTQEMHLSA-N |
| Popularity | 0 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 (2S,3R)-2-[[(2S,3S,4R)-2,5-diamino-3,4-dihydroxypentanoyl]amino]-3-hydroxy-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/c8f22040-7e8e-11ee-ba48-4fb1fde20f0d.jpg "2D Structure of (2S,3R)-2-[[(2S,3S,4R)-2,5-diamino-3,4-dihydroxypentanoyl]amino]-3-hydroxy-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7854 | 78.54% |
| Caco-2 | - | 0.8938 | 89.38% |
| 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 | + | 0.9260 | 92.60% |
| OATP1B3 inhibitior | + | 0.9381 | 93.81% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9729 | 97.29% |
| P-glycoprotein inhibitior | - | 0.8733 | 87.33% |
| P-glycoprotein substrate | + | 0.5815 | 58.15% |
| CYP3A4 substrate | + | 0.5279 | 52.79% |
| 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 | - | 0.9294 | 92.94% |
| 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 | - | 0.9836 | 98.36% |
| Skin irritation | - | 0.7426 | 74.26% |
| Skin corrosion | - | 0.9195 | 91.95% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6028 | 60.28% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6553 | 65.53% |
| skin sensitisation | - | 0.8712 | 87.12% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6093 | 60.93% |
| Acute Oral Toxicity (c) | III | 0.5395 | 53.95% |
| Estrogen receptor binding | + | 0.6367 | 63.67% |
| Androgen receptor binding | - | 0.5849 | 58.49% |
| Thyroid receptor binding | - | 0.6698 | 66.98% |
| Glucocorticoid receptor binding | - | 0.6819 | 68.19% |
| Aromatase binding | - | 0.6557 | 65.57% |
| PPAR gamma | - | 0.5089 | 50.89% |
| Honey bee toxicity | - | 0.9252 | 92.52% |
| Biodegradation | - | 0.8000 | 80.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.64% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.66% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.45% | 85.14% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.11% | 95.58% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 91.61% | 80.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.18% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.44% | 90.17% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 88.82% | 98.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.52% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.03% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.20% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.65% | 93.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.86% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.71% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.61% | 98.03% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.93% | 98.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.31% | 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.
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| There are no matching plants. |
| PubChem | 162949150 |
| LOTUS | LTS0050890 |
| wikiData | Q105119598 |