(2S)-2-[[(2S,3S)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]amino]-5-[formyl(hydroxy)amino]pentanoic acid
| Internal ID | 9a5fec36-6122-44b3-8eb1-5498a9c660a5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S)-2-[[(2S,3S)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]amino]-5-[formyl(hydroxy)amino]pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H23N3O9/c1-9(22)13(19-15(25)10-4-2-6-12(23)14(10)24)16(26)18-11(17(27)28)5-3-7-20(29)8-21/h2,4,6,8-9,11,13,22-24,29H,3,5,7H2,1H3,(H,18,26)(H,19,25)(H,27,28)/t9-,11-,13-/m0/s1 |
| InChI Key | ICNXNXRYYYFRDM-GAFUQQFSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H23N3O9 |
| Molecular Weight | 413.40 g/mol |
| Exact Mass | 413.14342932 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | -1.23 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[[(2S,3S)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]amino]-5-[formyl(hydroxy)amino]pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/51b533c0-852d-11ee-bba7-b98f1e9144e9.jpg "2D Structure of (2S)-2-[[(2S,3S)-2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxybutanoyl]amino]-5-[formyl(hydroxy)amino]pentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6344 | 63.44% |
| Caco-2 | - | 0.9382 | 93.82% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7614 | 76.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8675 | 86.75% |
| OATP1B3 inhibitior | + | 0.9359 | 93.59% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5842 | 58.42% |
| P-glycoprotein inhibitior | - | 0.8542 | 85.42% |
| P-glycoprotein substrate | + | 0.7124 | 71.24% |
| CYP3A4 substrate | + | 0.5997 | 59.97% |
| CYP2C9 substrate | - | 0.8132 | 81.32% |
| CYP2D6 substrate | - | 0.8570 | 85.70% |
| CYP3A4 inhibition | - | 0.8585 | 85.85% |
| CYP2C9 inhibition | - | 0.8526 | 85.26% |
| CYP2C19 inhibition | - | 0.8229 | 82.29% |
| CYP2D6 inhibition | - | 0.8947 | 89.47% |
| CYP1A2 inhibition | - | 0.8366 | 83.66% |
| CYP2C8 inhibition | - | 0.8181 | 81.81% |
| CYP inhibitory promiscuity | - | 0.9549 | 95.49% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6200 | 62.00% |
| Carcinogenicity (trinary) | Non-required | 0.6399 | 63.99% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9798 | 97.98% |
| Skin irritation | - | 0.7652 | 76.52% |
| Skin corrosion | - | 0.9350 | 93.50% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7407 | 74.07% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8539 | 85.39% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6291 | 62.91% |
| Acute Oral Toxicity (c) | III | 0.6615 | 66.15% |
| Estrogen receptor binding | + | 0.6081 | 60.81% |
| Androgen receptor binding | + | 0.5343 | 53.43% |
| Thyroid receptor binding | - | 0.6458 | 64.58% |
| Glucocorticoid receptor binding | + | 0.5834 | 58.34% |
| Aromatase binding | - | 0.5396 | 53.96% |
| PPAR gamma | + | 0.5258 | 52.58% |
| Honey bee toxicity | - | 0.9325 | 93.25% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | - | 0.4660 | 46.60% |
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 | 99.53% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 98.19% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.60% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.12% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.36% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.75% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.57% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.30% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.28% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.52% | 96.00% |
| CHEMBL3308 | P55212 | Caspase-6 | 88.45% | 97.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.13% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.79% | 90.20% |
| CHEMBL5028 | O14672 | ADAM10 | 86.31% | 97.50% |
| CHEMBL3776 | Q14790 | Caspase-8 | 86.31% | 97.06% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.10% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.58% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.04% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.53% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.39% | 99.15% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 80.16% | 92.80% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162972433 |
| LOTUS | LTS0186051 |
| wikiData | Q105111088 |