Miyakamide B1
| Internal ID | d2b8cf4f-3f4b-471c-bca5-b32b0cb24b9c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S)-2-acetamido-3-(4-hydroxyphenyl)-N-[(2S)-1-[[(Z)-2-(1H-indol-3-yl)ethenyl]amino]-1-oxo-3-phenylpropan-2-yl]-N-methylpropanamide |
| SMILES (Canonical) | CC(=O)NC(CC1=CC=C(C=C1)O)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=C(C=C1)O)C(=O)N(C)[C@@H](CC2=CC=CC=C2)C(=O)N/C=C\C3=CNC4=CC=CC=C43 |
| InChI | InChI=1S/C31H32N4O4/c1-21(36)34-28(18-23-12-14-25(37)15-13-23)31(39)35(2)29(19-22-8-4-3-5-9-22)30(38)32-17-16-24-20-33-27-11-7-6-10-26(24)27/h3-17,20,28-29,33,37H,18-19H2,1-2H3,(H,32,38)(H,34,36)/b17-16-/t28-,29-/m0/s1 |
| InChI Key | FDKBLSNCAOHWNC-ANVHOORDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H32N4O4 |
| Molecular Weight | 524.60 g/mol |
| Exact Mass | 524.24235551 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.78 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9861 | 98.61% |
| Caco-2 | - | 0.7661 | 76.61% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5836 | 58.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8586 | 85.86% |
| OATP1B3 inhibitior | + | 0.9303 | 93.03% |
| MATE1 inhibitior | - | 0.9409 | 94.09% |
| OCT2 inhibitior | - | 0.8213 | 82.13% |
| BSEP inhibitior | + | 0.9946 | 99.46% |
| P-glycoprotein inhibitior | + | 0.8289 | 82.89% |
| P-glycoprotein substrate | + | 0.7675 | 76.75% |
| CYP3A4 substrate | + | 0.6974 | 69.74% |
| CYP2C9 substrate | - | 0.6156 | 61.56% |
| CYP2D6 substrate | - | 0.8150 | 81.50% |
| CYP3A4 inhibition | - | 0.5758 | 57.58% |
| CYP2C9 inhibition | - | 0.7299 | 72.99% |
| CYP2C19 inhibition | - | 0.6913 | 69.13% |
| CYP2D6 inhibition | - | 0.8085 | 80.85% |
| CYP1A2 inhibition | - | 0.7833 | 78.33% |
| CYP2C8 inhibition | + | 0.5237 | 52.37% |
| CYP inhibitory promiscuity | + | 0.5471 | 54.71% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8923 | 89.23% |
| Carcinogenicity (trinary) | Non-required | 0.5287 | 52.87% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9760 | 97.60% |
| Skin irritation | - | 0.7992 | 79.92% |
| Skin corrosion | - | 0.9447 | 94.47% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8188 | 81.88% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6948 | 69.48% |
| skin sensitisation | - | 0.8984 | 89.84% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8212 | 82.12% |
| Nephrotoxicity | - | 0.6087 | 60.87% |
| Acute Oral Toxicity (c) | III | 0.6679 | 66.79% |
| Estrogen receptor binding | + | 0.6430 | 64.30% |
| Androgen receptor binding | + | 0.7263 | 72.63% |
| Thyroid receptor binding | + | 0.6645 | 66.45% |
| Glucocorticoid receptor binding | + | 0.7207 | 72.07% |
| Aromatase binding | - | 0.5868 | 58.68% |
| PPAR gamma | + | 0.7160 | 71.60% |
| Honey bee toxicity | - | 0.7944 | 79.44% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8228 | 82.28% |
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 | 99.69% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.37% | 96.61% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.81% | 90.20% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.52% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 94.40% | 91.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.15% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.11% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.88% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.84% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.54% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.71% | 95.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.38% | 90.08% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.83% | 97.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.10% | 94.45% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.56% | 88.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.51% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.32% | 98.75% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.24% | 83.10% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.15% | 85.11% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 81.86% | 100.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.44% | 94.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.18% | 90.17% |
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 | 10279811 |
| LOTUS | LTS0070479 |
| wikiData | Q77381000 |