Miyakamide A2
| Internal ID | a2a4aa4f-7e27-4323-8e5c-30243956816f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S)-2-acetamido-N-[(2S)-1-[[(E)-2-(1H-indol-3-yl)ethenyl]amino]-1-oxo-3-phenylpropan-2-yl]-N-methyl-3-phenylpropanamide |
| SMILES (Canonical) | CC(=O)NC(CC1=CC=CC=C1)C(=O)N(C)C(CC2=CC=CC=C2)C(=O)NC=CC3=CNC4=CC=CC=C43 |
| SMILES (Isomeric) | CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N(C)[C@@H](CC2=CC=CC=C2)C(=O)N/C=C/C3=CNC4=CC=CC=C43 |
| InChI | InChI=1S/C31H32N4O3/c1-22(36)34-28(19-23-11-5-3-6-12-23)31(38)35(2)29(20-24-13-7-4-8-14-24)30(37)32-18-17-25-21-33-27-16-10-9-15-26(25)27/h3-18,21,28-29,33H,19-20H2,1-2H3,(H,32,37)(H,34,36)/b18-17+/t28-,29-/m0/s1 |
| InChI Key | NNICSBNBJLZHOU-LBBURDNXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H32N4O3 |
| Molecular Weight | 508.60 g/mol |
| Exact Mass | 508.24744090 g/mol |
| Topological Polar Surface Area (TPSA) | 94.30 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.07 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | - | 0.6545 | 65.45% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5691 | 56.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8773 | 87.73% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.9209 | 92.09% |
| OCT2 inhibitior | - | 0.7463 | 74.63% |
| BSEP inhibitior | + | 0.9962 | 99.62% |
| P-glycoprotein inhibitior | + | 0.8794 | 87.94% |
| P-glycoprotein substrate | + | 0.7048 | 70.48% |
| CYP3A4 substrate | + | 0.6738 | 67.38% |
| CYP2C9 substrate | - | 0.6176 | 61.76% |
| CYP2D6 substrate | - | 0.8234 | 82.34% |
| CYP3A4 inhibition | + | 0.6280 | 62.80% |
| CYP2C9 inhibition | - | 0.7363 | 73.63% |
| CYP2C19 inhibition | + | 0.5307 | 53.07% |
| CYP2D6 inhibition | - | 0.8440 | 84.40% |
| CYP1A2 inhibition | - | 0.6782 | 67.82% |
| CYP2C8 inhibition | - | 0.6955 | 69.55% |
| CYP inhibitory promiscuity | + | 0.7438 | 74.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5978 | 59.78% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9818 | 98.18% |
| Skin irritation | - | 0.7907 | 79.07% |
| Skin corrosion | - | 0.9426 | 94.26% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9391 | 93.91% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6249 | 62.49% |
| skin sensitisation | - | 0.8961 | 89.61% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8837 | 88.37% |
| Nephrotoxicity | - | 0.6359 | 63.59% |
| Acute Oral Toxicity (c) | III | 0.6086 | 60.86% |
| Estrogen receptor binding | + | 0.6434 | 64.34% |
| Androgen receptor binding | + | 0.6537 | 65.37% |
| Thyroid receptor binding | + | 0.6307 | 63.07% |
| Glucocorticoid receptor binding | + | 0.7229 | 72.29% |
| Aromatase binding | - | 0.6313 | 63.13% |
| PPAR gamma | + | 0.6965 | 69.65% |
| Honey bee toxicity | - | 0.8443 | 84.43% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.8133 | 81.33% |
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 | 99.53% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.70% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.72% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.82% | 90.20% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.06% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.88% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.72% | 96.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.27% | 97.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.83% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.31% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.29% | 95.50% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.75% | 88.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.71% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.23% | 94.62% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.33% | 91.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.04% | 90.08% |
| CHEMBL5028 | O14672 | ADAM10 | 83.63% | 97.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.42% | 98.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.19% | 91.19% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 81.81% | 98.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.72% | 96.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.10% | 98.59% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.17% | 83.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10874866 |
| LOTUS | LTS0106954 |
| wikiData | Q105182148 |