CID 101284893
| Internal ID | f80ef7ca-ace8-4d5a-9669-fa75456bdf7f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S)-3-hydroxy-2-[[2-[[(3R)-14-methyl-3-[(E)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetyl]amino]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H66N2O7/c1-29(2)22-18-14-10-6-5-7-13-17-21-25-35(42)45-31(24-20-16-12-9-8-11-15-19-23-30(3)4)26-33(40)37-27-34(41)38-32(28-39)36(43)44/h13,17,29-32,39H,5-12,14-16,18-28H2,1-4H3,(H,37,40)(H,38,41)(H,43,44)/b17-13+/t31-,32+/m1/s1 |
| InChI Key | LVBXUDKEAOBSPR-DYITVEONSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H66N2O7 |
| Molecular Weight | 638.90 g/mol |
| Exact Mass | 638.48700245 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 9.80 |
| Atomic LogP (AlogP) | 7.25 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 30 |
| WB-3559 A |
| AKOS040754405 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5807 | 58.07% |
| Caco-2 | - | 0.8468 | 84.68% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8247 | 82.47% |
| OATP2B1 inhibitior | + | 0.5754 | 57.54% |
| OATP1B1 inhibitior | + | 0.8395 | 83.95% |
| OATP1B3 inhibitior | + | 0.9221 | 92.21% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7110 | 71.10% |
| P-glycoprotein inhibitior | + | 0.7267 | 72.67% |
| P-glycoprotein substrate | - | 0.6072 | 60.72% |
| CYP3A4 substrate | + | 0.6059 | 60.59% |
| CYP2C9 substrate | + | 0.6006 | 60.06% |
| CYP2D6 substrate | - | 0.8819 | 88.19% |
| CYP3A4 inhibition | - | 0.7544 | 75.44% |
| CYP2C9 inhibition | - | 0.8566 | 85.66% |
| CYP2C19 inhibition | - | 0.8819 | 88.19% |
| CYP2D6 inhibition | - | 0.8646 | 86.46% |
| CYP1A2 inhibition | - | 0.8890 | 88.90% |
| CYP2C8 inhibition | - | 0.8023 | 80.23% |
| CYP inhibitory promiscuity | - | 0.9195 | 91.95% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6490 | 64.90% |
| Eye corrosion | - | 0.9791 | 97.91% |
| Eye irritation | - | 0.8861 | 88.61% |
| Skin irritation | - | 0.8330 | 83.30% |
| Skin corrosion | - | 0.9629 | 96.29% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6185 | 61.85% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8769 | 87.69% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.7275 | 72.75% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5861 | 58.61% |
| Acute Oral Toxicity (c) | III | 0.6619 | 66.19% |
| Estrogen receptor binding | + | 0.6494 | 64.94% |
| Androgen receptor binding | - | 0.5621 | 56.21% |
| Thyroid receptor binding | - | 0.6241 | 62.41% |
| Glucocorticoid receptor binding | - | 0.5347 | 53.47% |
| Aromatase binding | - | 0.5364 | 53.64% |
| PPAR gamma | + | 0.5664 | 56.64% |
| Honey bee toxicity | - | 0.8700 | 87.00% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5576 | 55.76% |
| Fish aquatic toxicity | + | 0.7135 | 71.35% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.25% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.19% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 93.29% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.19% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.95% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.60% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.25% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.03% | 90.20% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.76% | 97.29% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.47% | 99.35% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.36% | 85.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.16% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.58% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.60% | 91.19% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.58% | 89.63% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 85.67% | 96.67% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 85.59% | 86.67% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.38% | 92.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.06% | 96.95% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 83.44% | 89.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.43% | 96.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.96% | 94.33% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 82.08% | 92.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.60% | 89.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.18% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.11% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.48% | 90.71% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.43% | 94.66% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.00% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101284893 |
| LOTUS | LTS0260848 |
| wikiData | Q77493490 |