2-[[2-amino-4-hydroxy-4-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-2-[5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
| Internal ID | a6a8b417-47a4-4144-a012-2406487fa094 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | 2-[[2-amino-4-hydroxy-4-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-2-[5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H26N4O10/c1-8(14(28)9-2-4-11(27)5-3-9)12(22)18(31)24-13(20(32)33)17-15(29)16(30)19(35-17)25-6-10(7-26)23-21(25)34/h2-8,12-17,19,27-30H,22H2,1H3,(H,23,34)(H,24,31)(H,32,33) |
| InChI Key | OYYBZOZCMOFKEF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26N4O10 |
| Molecular Weight | 494.50 g/mol |
| Exact Mass | 494.16489304 g/mol |
| Topological Polar Surface Area (TPSA) | 232.00 Ų |
| XlogP | -4.80 |
| Atomic LogP (AlogP) | -2.42 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-[[2-amino-4-hydroxy-4-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-2-[5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8e66a580-8537-11ee-bda0-5f17fd64ff0f.jpg "2D Structure of 2-[[2-amino-4-hydroxy-4-(4-hydroxyphenyl)-3-methylbutanoyl]amino]-2-[5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6418 | 64.18% |
| Caco-2 | - | 0.8766 | 87.66% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.4648 | 46.48% |
| OATP2B1 inhibitior | - | 0.7124 | 71.24% |
| OATP1B1 inhibitior | + | 0.8693 | 86.93% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8239 | 82.39% |
| P-glycoprotein inhibitior | - | 0.5844 | 58.44% |
| P-glycoprotein substrate | + | 0.6384 | 63.84% |
| CYP3A4 substrate | + | 0.6013 | 60.13% |
| CYP2C9 substrate | - | 0.8014 | 80.14% |
| CYP2D6 substrate | - | 0.8553 | 85.53% |
| CYP3A4 inhibition | - | 0.8488 | 84.88% |
| CYP2C9 inhibition | - | 0.9233 | 92.33% |
| CYP2C19 inhibition | - | 0.8751 | 87.51% |
| CYP2D6 inhibition | - | 0.8462 | 84.62% |
| CYP1A2 inhibition | - | 0.8623 | 86.23% |
| CYP2C8 inhibition | - | 0.6992 | 69.92% |
| CYP inhibitory promiscuity | - | 0.9782 | 97.82% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6181 | 61.81% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9415 | 94.15% |
| Skin irritation | - | 0.7963 | 79.63% |
| Skin corrosion | - | 0.9474 | 94.74% |
| Ames mutagenesis | - | 0.6578 | 65.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6467 | 64.67% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.7231 | 72.31% |
| skin sensitisation | - | 0.8937 | 89.37% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.4848 | 48.48% |
| Acute Oral Toxicity (c) | III | 0.6807 | 68.07% |
| Estrogen receptor binding | + | 0.5460 | 54.60% |
| Androgen receptor binding | + | 0.6416 | 64.16% |
| Thyroid receptor binding | - | 0.5207 | 52.07% |
| Glucocorticoid receptor binding | + | 0.5584 | 55.84% |
| Aromatase binding | - | 0.6025 | 60.25% |
| PPAR gamma | + | 0.5455 | 54.55% |
| Honey bee toxicity | - | 0.8660 | 86.60% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.3687 | 36.87% |
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 | 98.42% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.95% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.56% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.19% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.75% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.29% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.82% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.21% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.94% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.05% | 89.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.54% | 83.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.51% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.51% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.27% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.44% | 95.89% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.32% | 95.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.53% | 99.17% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.73% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.51% | 100.00% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 81.07% | 95.48% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.53% | 93.10% |
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 | 13856301 |
| LOTUS | LTS0067263 |
| wikiData | Q105203610 |