2-[2-[[1-Carboxy-4-(diaminomethylideneamino)-3-hydroxybutyl]amino]ethylamino]butanedioic acid
| Internal ID | 5dbdb4ce-6304-4a33-b23d-c85a7a5438f3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Aspartic acid and derivatives |
| IUPAC Name | 2-[2-[[1-carboxy-4-(diaminomethylideneamino)-3-hydroxybutyl]amino]ethylamino]butanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H23N5O7/c13-12(14)17-5-6(18)3-7(10(21)22)15-1-2-16-8(11(23)24)4-9(19)20/h6-8,15-16,18H,1-5H2,(H,19,20)(H,21,22)(H,23,24)(H4,13,14,17) |
| InChI Key | UULSZYUKAFTXQP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H23N5O7 |
| Molecular Weight | 349.34 g/mol |
| Exact Mass | 349.15974809 g/mol |
| Topological Polar Surface Area (TPSA) | 221.00 Ų |
| XlogP | -8.20 |
| Atomic LogP (AlogP) | -3.43 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 13 |
| L 681176 |
| (2S)-2-[2-[[1-carboxy-4-(diaminomethylideneamino)-3-hydroxybutyl]amino]ethylamino]butanedioic acid |
| 2-[2-[[1-carboxy-4-(diaminomethylideneamino)-3-hydroxybutyl]amino]ethylamino]butanedioic acid |
| L-681176 |
| L-681,176 |
| AKOS040746006 |
| L-Aspartic acid, N-(2-((4-((aminoiminomethyl)amino)-1-carboxy-3-hydroxybutyl)amino)ethyl)- |
![2D Structure of 2-[2-[[1-Carboxy-4-(diaminomethylideneamino)-3-hydroxybutyl]amino]ethylamino]butanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2s-2-2-1-carboxy-4-diaminomethylideneamino-3-hydroxybutylaminoethylaminobutanedioic-acid.jpg "2D Structure of 2-[2-[[1-Carboxy-4-(diaminomethylideneamino)-3-hydroxybutyl]amino]ethylamino]butanedioic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6925 | 69.25% |
| Caco-2 | - | 0.9161 | 91.61% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7215 | 72.15% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.9197 | 91.97% |
| OATP1B3 inhibitior | + | 0.9410 | 94.10% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9686 | 96.86% |
| P-glycoprotein inhibitior | - | 0.8535 | 85.35% |
| P-glycoprotein substrate | - | 0.6544 | 65.44% |
| CYP3A4 substrate | - | 0.5938 | 59.38% |
| CYP2C9 substrate | - | 0.5916 | 59.16% |
| CYP2D6 substrate | - | 0.7302 | 73.02% |
| CYP3A4 inhibition | - | 0.9325 | 93.25% |
| CYP2C9 inhibition | - | 0.8814 | 88.14% |
| CYP2C19 inhibition | - | 0.8604 | 86.04% |
| CYP2D6 inhibition | - | 0.9022 | 90.22% |
| CYP1A2 inhibition | - | 0.8023 | 80.23% |
| CYP2C8 inhibition | - | 0.9422 | 94.22% |
| CYP inhibitory promiscuity | - | 0.9957 | 99.57% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6584 | 65.84% |
| Eye corrosion | - | 0.9827 | 98.27% |
| Eye irritation | - | 0.9571 | 95.71% |
| Skin irritation | - | 0.7553 | 75.53% |
| Skin corrosion | - | 0.9332 | 93.32% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6907 | 69.07% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8660 | 86.60% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5183 | 51.83% |
| Estrogen receptor binding | - | 0.5237 | 52.37% |
| Androgen receptor binding | + | 0.5742 | 57.42% |
| Thyroid receptor binding | + | 0.5547 | 55.47% |
| Glucocorticoid receptor binding | - | 0.4670 | 46.70% |
| Aromatase binding | - | 0.5523 | 55.23% |
| PPAR gamma | - | 0.6700 | 67.00% |
| Honey bee toxicity | - | 0.8605 | 86.05% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | - | 0.9020 | 90.20% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.20% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.75% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.67% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.69% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.07% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.85% | 99.17% |
| CHEMBL3776 | Q14790 | Caspase-8 | 88.86% | 97.06% |
| CHEMBL3468 | P55210 | Caspase-7 | 88.22% | 95.68% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.96% | 100.00% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 83.60% | 97.03% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.78% | 90.20% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.24% | 89.34% |
| CHEMBL4801 | P29466 | Caspase-1 | 80.88% | 96.85% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.86% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.55% | 96.47% |
| CHEMBL3784 | Q09472 | Histone acetyltransferase p300 | 80.02% | 93.33% |
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 | 124628 |
| LOTUS | LTS0000781 |
| wikiData | Q105279437 |