Bz-DL-Hse-DL-Ala-DL-N(Me)Leu-DL-xiIle-OH
| Internal ID | d4730895-239a-4902-bc5b-7e253198347d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[[2-[2-[(2-benzamido-4-hydroxybutanoyl)amino]propanoyl-methylamino]-4-methylpentanoyl]amino]-3-methylpentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42N4O7/c1-7-17(4)22(27(37)38)30-25(35)21(15-16(2)3)31(6)26(36)18(5)28-24(34)20(13-14-32)29-23(33)19-11-9-8-10-12-19/h8-12,16-18,20-22,32H,7,13-15H2,1-6H3,(H,28,34)(H,29,33)(H,30,35)(H,37,38) |
| InChI Key | NYHPEMZPVCCKHH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42N4O7 |
| Molecular Weight | 534.60 g/mol |
| Exact Mass | 534.30534969 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 1.16 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6443 | 64.43% |
| Caco-2 | - | 0.8087 | 80.87% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6114 | 61.14% |
| OATP2B1 inhibitior | - | 0.7173 | 71.73% |
| OATP1B1 inhibitior | + | 0.8674 | 86.74% |
| OATP1B3 inhibitior | + | 0.9268 | 92.68% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7758 | 77.58% |
| P-glycoprotein inhibitior | + | 0.6507 | 65.07% |
| P-glycoprotein substrate | + | 0.7532 | 75.32% |
| CYP3A4 substrate | + | 0.6005 | 60.05% |
| CYP2C9 substrate | - | 0.5995 | 59.95% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| CYP3A4 inhibition | - | 0.6024 | 60.24% |
| CYP2C9 inhibition | - | 0.8474 | 84.74% |
| CYP2C19 inhibition | - | 0.7488 | 74.88% |
| CYP2D6 inhibition | - | 0.9012 | 90.12% |
| CYP1A2 inhibition | - | 0.9228 | 92.28% |
| CYP2C8 inhibition | - | 0.7880 | 78.80% |
| CYP inhibitory promiscuity | - | 0.9648 | 96.48% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.7257 | 72.57% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9548 | 95.48% |
| Skin irritation | - | 0.8349 | 83.49% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5187 | 51.87% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5535 | 55.35% |
| skin sensitisation | - | 0.8856 | 88.56% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5611 | 56.11% |
| Acute Oral Toxicity (c) | III | 0.6135 | 61.35% |
| Estrogen receptor binding | + | 0.5964 | 59.64% |
| Androgen receptor binding | + | 0.5880 | 58.80% |
| Thyroid receptor binding | + | 0.5689 | 56.89% |
| Glucocorticoid receptor binding | + | 0.6073 | 60.73% |
| Aromatase binding | - | 0.4850 | 48.50% |
| PPAR gamma | + | 0.6372 | 63.72% |
| Honey bee toxicity | - | 0.9091 | 90.91% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.7281 | 72.81% |
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 | 99.30% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.93% | 96.61% |
| CHEMBL4072 | P07858 | Cathepsin B | 97.97% | 93.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.38% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.79% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.63% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.50% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.40% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.02% | 95.56% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 89.88% | 87.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.66% | 96.00% |
| CHEMBL3308 | P55212 | Caspase-6 | 86.87% | 97.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.83% | 94.73% |
| CHEMBL3961 | Q15759 | MAP kinase p38 beta | 85.68% | 94.75% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 85.40% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.33% | 90.20% |
| CHEMBL5028 | O14672 | ADAM10 | 84.29% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.64% | 97.14% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.98% | 96.37% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.93% | 91.19% |
| CHEMBL268 | P43235 | Cathepsin K | 81.19% | 96.85% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.50% | 100.00% |
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 | 162816271 |
| LOTUS | LTS0013050 |
| wikiData | Q104193128 |