Tupuseleiamide A (mezcla con el B)
| Internal ID | f3408db3-0eaf-4cfa-b832-fd184e451794 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[[3-hydroxy-2-(7-methyloctanoylamino)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | CC(C)CCCCCC(=O)NC(CO)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O |
| SMILES (Isomeric) | CC(C)CCCCCC(=O)NC(CO)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O |
| InChI | InChI=1S/C21H32N2O6/c1-14(2)6-4-3-5-7-19(26)22-18(13-24)20(27)23-17(21(28)29)12-15-8-10-16(25)11-9-15/h8-11,14,17-18,24-25H,3-7,12-13H2,1-2H3,(H,22,26)(H,23,27)(H,28,29) |
| InChI Key | ZYXAVYUAEZQKHJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32N2O6 |
| Molecular Weight | 408.50 g/mol |
| Exact Mass | 408.22603674 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 1.59 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 13 |
| BS-1158 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9061 | 90.61% |
| Caco-2 | - | 0.8900 | 89.00% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8338 | 83.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9038 | 90.38% |
| OATP1B3 inhibitior | + | 0.9180 | 91.80% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7281 | 72.81% |
| P-glycoprotein inhibitior | - | 0.6686 | 66.86% |
| P-glycoprotein substrate | + | 0.5548 | 55.48% |
| CYP3A4 substrate | + | 0.5450 | 54.50% |
| CYP2C9 substrate | + | 0.6375 | 63.75% |
| CYP2D6 substrate | - | 0.8459 | 84.59% |
| CYP3A4 inhibition | - | 0.8051 | 80.51% |
| CYP2C9 inhibition | - | 0.8830 | 88.30% |
| CYP2C19 inhibition | - | 0.8335 | 83.35% |
| CYP2D6 inhibition | - | 0.7702 | 77.02% |
| CYP1A2 inhibition | - | 0.9099 | 90.99% |
| CYP2C8 inhibition | - | 0.6835 | 68.35% |
| CYP inhibitory promiscuity | - | 0.9424 | 94.24% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.7209 | 72.09% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9440 | 94.40% |
| Skin irritation | - | 0.8376 | 83.76% |
| Skin corrosion | - | 0.9616 | 96.16% |
| Ames mutagenesis | - | 0.8770 | 87.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4456 | 44.56% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6777 | 67.77% |
| skin sensitisation | - | 0.8904 | 89.04% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8281 | 82.81% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6466 | 64.66% |
| Acute Oral Toxicity (c) | III | 0.7348 | 73.48% |
| Estrogen receptor binding | + | 0.6090 | 60.90% |
| Androgen receptor binding | + | 0.5326 | 53.26% |
| Thyroid receptor binding | - | 0.5216 | 52.16% |
| Glucocorticoid receptor binding | - | 0.5706 | 57.06% |
| Aromatase binding | - | 0.5758 | 57.58% |
| PPAR gamma | + | 0.6898 | 68.98% |
| Honey bee toxicity | - | 0.9490 | 94.90% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6376 | 63.76% |
| Fish aquatic toxicity | + | 0.9067 | 90.67% |
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 | 99.70% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.88% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.49% | 90.20% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 94.67% | 97.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.12% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.71% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 93.34% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 93.08% | 93.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.61% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.42% | 83.82% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.37% | 90.71% |
| CHEMBL3837 | P07711 | Cathepsin L | 91.82% | 96.61% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.93% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.50% | 96.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.26% | 95.89% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.08% | 92.29% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.59% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.93% | 95.56% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 84.63% | 89.33% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 84.13% | 100.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.05% | 91.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.45% | 95.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.59% | 97.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.44% | 97.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.33% | 98.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.92% | 96.90% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.74% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73837292 |
| LOTUS | LTS0085738 |
| wikiData | Q104202946 |