Gaburedin B
| Internal ID | 05d141ce-b6f8-4ae5-aa24-a04219361f8e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives |
| IUPAC Name | (2S)-2-(3-carboxypropylcarbamoylamino)-4-methylpentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H20N2O5/c1-7(2)6-8(10(16)17)13-11(18)12-5-3-4-9(14)15/h7-8H,3-6H2,1-2H3,(H,14,15)(H,16,17)(H2,12,13,18)/t8-/m0/s1 |
| InChI Key | GOCSGRXGNYPQKL-QMMMGPOBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H20N2O5 |
| Molecular Weight | 260.29 g/mol |
| Exact Mass | 260.13722174 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.65 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| (2S)-2-(3-carboxypropylcarbamoylamino)-4-methylpentanoic acid |
| RefChem:142044 |
| CHEBI:220418 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7090 | 70.90% |
| Caco-2 | - | 0.7756 | 77.56% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7581 | 75.81% |
| OATP2B1 inhibitior | - | 0.8447 | 84.47% |
| OATP1B1 inhibitior | + | 0.8787 | 87.87% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9466 | 94.66% |
| P-glycoprotein inhibitior | - | 0.9553 | 95.53% |
| P-glycoprotein substrate | - | 0.5695 | 56.95% |
| CYP3A4 substrate | - | 0.5683 | 56.83% |
| CYP2C9 substrate | + | 0.6532 | 65.32% |
| CYP2D6 substrate | - | 0.8840 | 88.40% |
| CYP3A4 inhibition | - | 0.8136 | 81.36% |
| CYP2C9 inhibition | - | 0.8616 | 86.16% |
| CYP2C19 inhibition | - | 0.8534 | 85.34% |
| CYP2D6 inhibition | - | 0.9578 | 95.78% |
| CYP1A2 inhibition | - | 0.9383 | 93.83% |
| CYP2C8 inhibition | - | 0.9799 | 97.99% |
| CYP inhibitory promiscuity | - | 0.9745 | 97.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.7250 | 72.50% |
| Eye corrosion | - | 0.9752 | 97.52% |
| Eye irritation | - | 0.9738 | 97.38% |
| Skin irritation | - | 0.8646 | 86.46% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7663 | 76.63% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.9129 | 91.29% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.6497 | 64.97% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.7912 | 79.12% |
| Acute Oral Toxicity (c) | III | 0.5881 | 58.81% |
| Estrogen receptor binding | - | 0.7544 | 75.44% |
| Androgen receptor binding | - | 0.7846 | 78.46% |
| Thyroid receptor binding | - | 0.5689 | 56.89% |
| Glucocorticoid receptor binding | + | 0.5459 | 54.59% |
| Aromatase binding | - | 0.7366 | 73.66% |
| PPAR gamma | + | 0.5974 | 59.74% |
| Honey bee toxicity | - | 0.9677 | 96.77% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.7200 | 72.00% |
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 | 99.03% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.60% | 83.82% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.73% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.19% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.62% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.66% | 99.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 92.27% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.80% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.19% | 100.00% |
| CHEMBL268 | P43235 | Cathepsin K | 88.73% | 96.85% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.64% | 90.20% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.31% | 96.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.52% | 98.33% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.33% | 92.29% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.03% | 85.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.61% | 96.47% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.50% | 100.00% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 82.84% | 92.26% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.78% | 90.71% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 82.55% | 92.80% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.21% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.35% | 94.33% |
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 | 146684676 |
| LOTUS | LTS0048019 |
| wikiData | Q105013709 |