H-bAla(2-OH,3-heptyl)-DL-N(Me)Met-DL-Tyr-DL-Tyr-OH
| Internal ID | 53cf8481-9a87-4f37-986e-3d6bc2482c27 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 2-[[2-[[2-[(3-amino-2-hydroxydecanoyl)-methylamino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | CCCCCCCC(C(C(=O)N(C)C(CCSC)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)O)N |
| SMILES (Isomeric) | CCCCCCCC(C(C(=O)N(C)C(CCSC)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)O)N |
| InChI | InChI=1S/C34H50N4O8S/c1-4-5-6-7-8-9-26(35)30(41)33(44)38(2)29(18-19-47-3)32(43)36-27(20-22-10-14-24(39)15-11-22)31(42)37-28(34(45)46)21-23-12-16-25(40)17-13-23/h10-17,26-30,39-41H,4-9,18-21,35H2,1-3H3,(H,36,43)(H,37,42)(H,45,46) |
| InChI Key | GJBJEYLYOBIKHD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H50N4O8S |
| Molecular Weight | 674.80 g/mol |
| Exact Mass | 674.33493574 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.57 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 21 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6703 | 67.03% |
| Caco-2 | - | 0.8841 | 88.41% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.6377 | 63.77% |
| OATP2B1 inhibitior | - | 0.5689 | 56.89% |
| OATP1B1 inhibitior | + | 0.8329 | 83.29% |
| OATP1B3 inhibitior | + | 0.9249 | 92.49% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9480 | 94.80% |
| P-glycoprotein inhibitior | + | 0.7134 | 71.34% |
| P-glycoprotein substrate | + | 0.7381 | 73.81% |
| CYP3A4 substrate | + | 0.6481 | 64.81% |
| CYP2C9 substrate | - | 0.8039 | 80.39% |
| CYP2D6 substrate | - | 0.7896 | 78.96% |
| CYP3A4 inhibition | + | 0.6079 | 60.79% |
| CYP2C9 inhibition | - | 0.8406 | 84.06% |
| CYP2C19 inhibition | - | 0.8387 | 83.87% |
| CYP2D6 inhibition | - | 0.8322 | 83.22% |
| CYP1A2 inhibition | - | 0.9016 | 90.16% |
| CYP2C8 inhibition | + | 0.5629 | 56.29% |
| CYP inhibitory promiscuity | - | 0.9648 | 96.48% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6446 | 64.46% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9278 | 92.78% |
| Skin irritation | - | 0.7999 | 79.99% |
| Skin corrosion | - | 0.9340 | 93.40% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7003 | 70.03% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6448 | 64.48% |
| skin sensitisation | - | 0.8809 | 88.09% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7175 | 71.75% |
| Acute Oral Toxicity (c) | III | 0.7101 | 71.01% |
| Estrogen receptor binding | + | 0.8109 | 81.09% |
| Androgen receptor binding | + | 0.7541 | 75.41% |
| Thyroid receptor binding | - | 0.4874 | 48.74% |
| Glucocorticoid receptor binding | + | 0.6996 | 69.96% |
| Aromatase binding | + | 0.5584 | 55.84% |
| PPAR gamma | + | 0.7462 | 74.62% |
| Honey bee toxicity | - | 0.8410 | 84.10% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6249 | 62.49% |
| Fish aquatic toxicity | + | 0.9860 | 98.60% |
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 | 99.74% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.94% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.43% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.76% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.86% | 93.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.32% | 90.20% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.06% | 100.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 94.84% | 92.29% |
| CHEMBL236 | P41143 | Delta opioid receptor | 92.28% | 99.35% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.75% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.45% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.17% | 97.29% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.13% | 93.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.58% | 90.71% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.19% | 91.81% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.93% | 89.63% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.39% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.27% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.11% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.94% | 92.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.06% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.78% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.52% | 96.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.95% | 93.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.93% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.16% | 94.73% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.95% | 93.04% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.95% | 95.50% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.86% | 96.37% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.17% | 95.89% |
| CHEMBL3837 | P07711 | Cathepsin L | 80.88% | 96.61% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.00% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162985842 |
| LOTUS | LTS0227791 |
| wikiData | Q104167213 |