butanoyl-N(Me)Val-Val-N(Me)Tyr(Me)-N(Me)Ile-OMe
| Internal ID | 05c60166-f54c-4e68-8485-24e7cd551f39 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | methyl (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[butanoyl(methyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-methylpentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H56N4O7/c1-13-15-27(39)37(9)29(22(5)6)31(40)35-28(21(3)4)33(42)36(8)26(20-24-16-18-25(44-11)19-17-24)32(41)38(10)30(23(7)14-2)34(43)45-12/h16-19,21-23,26,28-30H,13-15,20H2,1-12H3,(H,35,40)/t23-,26-,28-,29-,30-/m0/s1 |
| InChI Key | HRZNKCZAGKNGHT-SCSDWAJUSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C34H56N4O7 |
| Molecular Weight | 632.80 g/mol |
| Exact Mass | 632.41490014 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 3.53 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9562 | 95.62% |
| Caco-2 | - | 0.7333 | 73.33% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5964 | 59.64% |
| OATP2B1 inhibitior | + | 0.5703 | 57.03% |
| OATP1B1 inhibitior | + | 0.8629 | 86.29% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7322 | 73.22% |
| BSEP inhibitior | + | 0.8668 | 86.68% |
| P-glycoprotein inhibitior | + | 0.8266 | 82.66% |
| P-glycoprotein substrate | + | 0.7286 | 72.86% |
| CYP3A4 substrate | + | 0.6640 | 66.40% |
| CYP2C9 substrate | - | 0.5814 | 58.14% |
| CYP2D6 substrate | - | 0.8211 | 82.11% |
| CYP3A4 inhibition | - | 0.8069 | 80.69% |
| CYP2C9 inhibition | - | 0.7421 | 74.21% |
| CYP2C19 inhibition | - | 0.6069 | 60.69% |
| CYP2D6 inhibition | - | 0.8945 | 89.45% |
| CYP1A2 inhibition | - | 0.7489 | 74.89% |
| CYP2C8 inhibition | - | 0.5973 | 59.73% |
| CYP inhibitory promiscuity | - | 0.8210 | 82.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7533 | 75.33% |
| Carcinogenicity (trinary) | Non-required | 0.6343 | 63.43% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9325 | 93.25% |
| Skin irritation | - | 0.8394 | 83.94% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6433 | 64.33% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5710 | 57.10% |
| skin sensitisation | - | 0.9240 | 92.40% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6212 | 62.12% |
| Nephrotoxicity | - | 0.7752 | 77.52% |
| Acute Oral Toxicity (c) | III | 0.7320 | 73.20% |
| Estrogen receptor binding | + | 0.7357 | 73.57% |
| Androgen receptor binding | + | 0.6526 | 65.26% |
| Thyroid receptor binding | + | 0.5726 | 57.26% |
| Glucocorticoid receptor binding | + | 0.7680 | 76.80% |
| Aromatase binding | + | 0.6093 | 60.93% |
| PPAR gamma | + | 0.6499 | 64.99% |
| Honey bee toxicity | - | 0.7899 | 78.99% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8714 | 87.14% |
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 | 98.69% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.25% | 96.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 97.50% | 90.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.71% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.34% | 99.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.33% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.58% | 90.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 92.19% | 96.61% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 91.17% | 95.39% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.11% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.02% | 93.67% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.43% | 100.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 85.64% | 89.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.54% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.07% | 91.19% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.59% | 92.68% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.56% | 94.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.38% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.95% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.50% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.97% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21589601 |
| LOTUS | LTS0267038 |
| wikiData | Q105032915 |