Tauramamide Ethyl Ester
| Internal ID | 2e4ba192-1c35-4894-b3dd-c4cbbe280834 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | ethyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-(7-methyloctanoylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H69N9O9/c1-6-64-45(63)35(16-12-22-49-46(47)48)52-43(61)38(25-31-26-50-34-15-11-10-14-33(31)34)54-41(59)36(23-29(4)5)53-44(62)39(27-56)55-42(60)37(24-30-18-20-32(57)21-19-30)51-40(58)17-9-7-8-13-28(2)3/h10-11,14-15,18-21,26,28-29,35-39,50,56-57H,6-9,12-13,16-17,22-25,27H2,1-5H3,(H,51,58)(H,52,61)(H,53,62)(H,54,59)(H,55,60)(H4,47,48,49)/t35-,36+,37+,38-,39-/m0/s1 |
| InChI Key | PXRAOBALJVAXFC-SKPRLWQBSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C46H69N9O9 |
| Molecular Weight | 892.10 g/mol |
| Exact Mass | 891.52182481 g/mol |
| Topological Polar Surface Area (TPSA) | 292.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 28 |
| CHEMBL441010 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9690 | 96.90% |
| Caco-2 | - | 0.8749 | 87.49% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5346 | 53.46% |
| OATP2B1 inhibitior | - | 0.7141 | 71.41% |
| OATP1B1 inhibitior | + | 0.8887 | 88.87% |
| OATP1B3 inhibitior | + | 0.9348 | 93.48% |
| MATE1 inhibitior | - | 0.6647 | 66.47% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9737 | 97.37% |
| P-glycoprotein inhibitior | + | 0.7517 | 75.17% |
| P-glycoprotein substrate | + | 0.8285 | 82.85% |
| CYP3A4 substrate | + | 0.7318 | 73.18% |
| CYP2C9 substrate | - | 0.8109 | 81.09% |
| CYP2D6 substrate | - | 0.8064 | 80.64% |
| CYP3A4 inhibition | - | 0.6568 | 65.68% |
| CYP2C9 inhibition | - | 0.8120 | 81.20% |
| CYP2C19 inhibition | - | 0.7699 | 76.99% |
| CYP2D6 inhibition | - | 0.8343 | 83.43% |
| CYP1A2 inhibition | - | 0.8264 | 82.64% |
| CYP2C8 inhibition | + | 0.7585 | 75.85% |
| CYP inhibitory promiscuity | - | 0.7968 | 79.68% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6077 | 60.77% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.9063 | 90.63% |
| Skin irritation | - | 0.7768 | 77.68% |
| Skin corrosion | - | 0.9271 | 92.71% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6771 | 67.71% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5955 | 59.55% |
| skin sensitisation | - | 0.8535 | 85.35% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6014 | 60.14% |
| Acute Oral Toxicity (c) | III | 0.5913 | 59.13% |
| Estrogen receptor binding | + | 0.8369 | 83.69% |
| Androgen receptor binding | + | 0.6639 | 66.39% |
| Thyroid receptor binding | + | 0.5814 | 58.14% |
| Glucocorticoid receptor binding | - | 0.4928 | 49.28% |
| Aromatase binding | + | 0.6325 | 63.25% |
| PPAR gamma | + | 0.7483 | 74.83% |
| Honey bee toxicity | - | 0.7581 | 75.81% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9124 | 91.24% |
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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.93% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.77% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.12% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 99.00% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.50% | 83.82% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 97.51% | 91.81% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.15% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 97.12% | 98.75% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 96.99% | 97.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.19% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 95.98% | 93.10% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 95.95% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.88% | 94.45% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 95.74% | 91.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.73% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.60% | 89.63% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 94.43% | 83.10% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 92.58% | 95.38% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.32% | 100.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 90.95% | 82.86% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.06% | 97.64% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.85% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.33% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.88% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.50% | 96.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.34% | 92.08% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 87.01% | 96.67% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 86.44% | 97.53% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 86.07% | 96.28% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.64% | 96.47% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.21% | 98.05% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.15% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.91% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.23% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.98% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.87% | 96.90% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.54% | 88.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.26% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.96% | 90.71% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.74% | 92.67% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.70% | 90.08% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.58% | 90.93% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.55% | 97.29% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.42% | 93.04% |
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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| PubChem | 24762733 |
| LOTUS | LTS0128085 |
| wikiData | Q105216337 |