(2S)-2-[2-[[(4R)-4-carboxy-4-[[(3S)-3,4-dicarboxy-3-hydroxybutanoyl]amino]butyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid
| Internal ID | 75e1c9b0-e1a4-4772-9316-2547eadb603b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | (2S)-2-[2-[[(4R)-4-carboxy-4-[[(3S)-3,4-dicarboxy-3-hydroxybutanoyl]amino]butyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24N2O14/c20-9(4-16(32,14(28)29)6-11(22)23)18-3-1-2-8(13(26)27)19-10(21)5-17(33,15(30)31)7-12(24)25/h8,32-33H,1-7H2,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)/t8-,16+,17+/m1/s1 |
| InChI Key | VJSIXUQLTJCRCS-INUFPEASSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H24N2O14 |
| Molecular Weight | 480.40 g/mol |
| Exact Mass | 480.12275344 g/mol |
| Topological Polar Surface Area (TPSA) | 285.00 Ų |
| XlogP | -4.40 |
| Atomic LogP (AlogP) | -3.19 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[2-[[(4R)-4-carboxy-4-[[(3S)-3,4-dicarboxy-3-hydroxybutanoyl]amino]butyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/94142b00-82db-11ee-abc4-b1b8359d68a1.jpg "2D Structure of (2S)-2-[2-[[(4R)-4-carboxy-4-[[(3S)-3,4-dicarboxy-3-hydroxybutanoyl]amino]butyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8488 | 84.88% |
| Caco-2 | - | 0.8885 | 88.85% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8125 | 81.25% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.9026 | 90.26% |
| OATP1B3 inhibitior | + | 0.9317 | 93.17% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8590 | 85.90% |
| P-glycoprotein inhibitior | - | 0.5469 | 54.69% |
| P-glycoprotein substrate | - | 0.7300 | 73.00% |
| CYP3A4 substrate | - | 0.5404 | 54.04% |
| CYP2C9 substrate | + | 0.7980 | 79.80% |
| CYP2D6 substrate | - | 0.8543 | 85.43% |
| CYP3A4 inhibition | - | 0.9532 | 95.32% |
| CYP2C9 inhibition | - | 0.9408 | 94.08% |
| CYP2C19 inhibition | - | 0.9215 | 92.15% |
| CYP2D6 inhibition | - | 0.9250 | 92.50% |
| CYP1A2 inhibition | - | 0.8870 | 88.70% |
| CYP2C8 inhibition | - | 0.9649 | 96.49% |
| CYP inhibitory promiscuity | - | 0.9777 | 97.77% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7237 | 72.37% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.8360 | 83.60% |
| Skin irritation | - | 0.8345 | 83.45% |
| Skin corrosion | - | 0.9779 | 97.79% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5877 | 58.77% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5198 | 51.98% |
| skin sensitisation | - | 0.9129 | 91.29% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7033 | 70.33% |
| Acute Oral Toxicity (c) | III | 0.5223 | 52.23% |
| Estrogen receptor binding | + | 0.6021 | 60.21% |
| Androgen receptor binding | - | 0.5282 | 52.82% |
| Thyroid receptor binding | + | 0.5786 | 57.86% |
| Glucocorticoid receptor binding | - | 0.5295 | 52.95% |
| Aromatase binding | + | 0.5327 | 53.27% |
| PPAR gamma | + | 0.6875 | 68.75% |
| Honey bee toxicity | - | 0.8933 | 89.33% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7703 | 77.03% |
| Fish aquatic toxicity | - | 0.9006 | 90.06% |
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 | 99.17% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.61% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.64% | 99.17% |
| CHEMBL3784 | Q09472 | Histone acetyltransferase p300 | 90.55% | 93.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.80% | 90.20% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.26% | 91.11% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.10% | 92.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.99% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 87.26% | 98.33% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 86.85% | 97.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.64% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.11% | 95.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.63% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.75% | 91.19% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 82.32% | 98.33% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.15% | 85.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.75% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.63% | 90.71% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.64% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 145710536 |
| LOTUS | LTS0122241 |
| wikiData | Q104396843 |