2-[[3-[2-Amino-5-[formyl(hydroxy)amino]pentanoyl]oxy-2-[(2,3-dihydroxybenzoyl)amino]butanoyl]amino]-5-[formyl(hydroxy)amino]pentanoic acid
| Internal ID | 3d4018c5-6b1a-4d1f-a405-4cefa1e4d4d6 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides |
| IUPAC Name | 2-[[3-[2-amino-5-[formyl(hydroxy)amino]pentanoyl]oxy-2-[(2,3-dihydroxybenzoyl)amino]butanoyl]amino]-5-[formyl(hydroxy)amino]pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H33N5O12/c1-13(40-23(37)15(24)6-3-9-27(38)11-29)18(26-20(33)14-5-2-8-17(31)19(14)32)21(34)25-16(22(35)36)7-4-10-28(39)12-30/h2,5,8,11-13,15-16,18,31-32,38-39H,3-4,6-7,9-10,24H2,1H3,(H,25,34)(H,26,33)(H,35,36) |
| InChI Key | JFONHXNWLVUYOJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H33N5O12 |
| Molecular Weight | 571.50 g/mol |
| Exact Mass | 571.21257151 g/mol |
| Topological Polar Surface Area (TPSA) | 269.00 Ų |
| XlogP | -3.30 |
| Atomic LogP (AlogP) | -1.72 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of 2-[[3-[2-Amino-5-[formyl(hydroxy)amino]pentanoyl]oxy-2-[(2,3-dihydroxybenzoyl)amino]butanoyl]amino]-5-[formyl(hydroxy)amino]pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5f2d1770-85bc-11ee-8f2f-6917d13e137b.jpg "2D Structure of 2-[[3-[2-Amino-5-[formyl(hydroxy)amino]pentanoyl]oxy-2-[(2,3-dihydroxybenzoyl)amino]butanoyl]amino]-5-[formyl(hydroxy)amino]pentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5526 | 55.26% |
| Caco-2 | - | 0.8937 | 89.37% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6815 | 68.15% |
| OATP2B1 inhibitior | - | 0.7155 | 71.55% |
| OATP1B1 inhibitior | + | 0.8655 | 86.55% |
| OATP1B3 inhibitior | + | 0.9374 | 93.74% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6590 | 65.90% |
| P-glycoprotein inhibitior | + | 0.6066 | 60.66% |
| P-glycoprotein substrate | + | 0.7068 | 70.68% |
| CYP3A4 substrate | + | 0.6545 | 65.45% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.8444 | 84.44% |
| CYP3A4 inhibition | - | 0.8012 | 80.12% |
| CYP2C9 inhibition | - | 0.8205 | 82.05% |
| CYP2C19 inhibition | - | 0.7789 | 77.89% |
| CYP2D6 inhibition | - | 0.8923 | 89.23% |
| CYP1A2 inhibition | - | 0.8068 | 80.68% |
| CYP2C8 inhibition | - | 0.5859 | 58.59% |
| CYP inhibitory promiscuity | - | 0.9301 | 93.01% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.6023 | 60.23% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9418 | 94.18% |
| Skin irritation | - | 0.7694 | 76.94% |
| Skin corrosion | - | 0.9305 | 93.05% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6824 | 68.24% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5724 | 57.24% |
| skin sensitisation | - | 0.8578 | 85.78% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7178 | 71.78% |
| Acute Oral Toxicity (c) | III | 0.6435 | 64.35% |
| Estrogen receptor binding | + | 0.7298 | 72.98% |
| Androgen receptor binding | + | 0.6768 | 67.68% |
| Thyroid receptor binding | - | 0.5805 | 58.05% |
| Glucocorticoid receptor binding | + | 0.6165 | 61.65% |
| Aromatase binding | + | 0.5467 | 54.67% |
| PPAR gamma | + | 0.6804 | 68.04% |
| Honey bee toxicity | - | 0.8912 | 89.12% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.5532 | 55.32% |
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 | 99.05% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 98.47% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.96% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.52% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.58% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.24% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.66% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.04% | 90.17% |
| CHEMBL3891 | P07384 | Calpain 1 | 91.01% | 93.04% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.94% | 94.73% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.55% | 99.35% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 89.13% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.78% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.76% | 91.11% |
| CHEMBL3308 | P55212 | Caspase-6 | 86.64% | 97.56% |
| CHEMBL5028 | O14672 | ADAM10 | 86.59% | 97.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.53% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.14% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.34% | 96.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 84.70% | 97.06% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.25% | 90.20% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.90% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.55% | 91.19% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.12% | 92.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163009209 |
| LOTUS | LTS0259386 |
| wikiData | Q104169477 |