Macyranone F
| Internal ID | 3490cebe-8414-47b8-bd0f-c248c6c541c9 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2S)-2-[[3-[[(2S,3R)-3-hydroxy-1-[[(2S)-3-hydroxy-1-[[(2S)-1-(1H-indol-3-yl)-3-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-methyl-3-oxopropanoyl]amino]-3-phenylpropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H41N5O9/c1-4-27(41)24(15-21-16-34-23-13-9-8-12-22(21)23)35-31(44)26(17-39)37-32(45)28(19(3)40)38-30(43)18(2)29(42)36-25(33(46)47)14-20-10-6-5-7-11-20/h5-13,16,18-19,24-26,28,34,39-40H,4,14-15,17H2,1-3H3,(H,35,44)(H,36,42)(H,37,45)(H,38,43)(H,46,47)/t18?,19-,24+,25+,26+,28+/m1/s1 |
| InChI Key | KRIOFTHWUQTAOK-NELHGDMNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H41N5O9 |
| Molecular Weight | 651.70 g/mol |
| Exact Mass | 651.29042790 g/mol |
| Topological Polar Surface Area (TPSA) | 227.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | -0.03 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9272 | 92.72% |
| Caco-2 | - | 0.8805 | 88.05% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5852 | 58.52% |
| OATP2B1 inhibitior | + | 0.5742 | 57.42% |
| OATP1B1 inhibitior | + | 0.8810 | 88.10% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.8228 | 82.28% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9657 | 96.57% |
| P-glycoprotein inhibitior | + | 0.7174 | 71.74% |
| P-glycoprotein substrate | + | 0.6641 | 66.41% |
| CYP3A4 substrate | + | 0.6409 | 64.09% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8178 | 81.78% |
| CYP3A4 inhibition | - | 0.7240 | 72.40% |
| CYP2C9 inhibition | - | 0.7806 | 78.06% |
| CYP2C19 inhibition | - | 0.8197 | 81.97% |
| CYP2D6 inhibition | - | 0.8928 | 89.28% |
| CYP1A2 inhibition | - | 0.7981 | 79.81% |
| CYP2C8 inhibition | - | 0.5894 | 58.94% |
| CYP inhibitory promiscuity | + | 0.5187 | 51.87% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6452 | 64.52% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.9361 | 93.61% |
| Skin irritation | - | 0.8234 | 82.34% |
| Skin corrosion | - | 0.9523 | 95.23% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7445 | 74.45% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6458 | 64.58% |
| skin sensitisation | - | 0.8996 | 89.96% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7053 | 70.53% |
| Acute Oral Toxicity (c) | III | 0.6405 | 64.05% |
| Estrogen receptor binding | + | 0.7377 | 73.77% |
| Androgen receptor binding | + | 0.6594 | 65.94% |
| Thyroid receptor binding | + | 0.6110 | 61.10% |
| Glucocorticoid receptor binding | + | 0.6604 | 66.04% |
| Aromatase binding | + | 0.5308 | 53.08% |
| PPAR gamma | + | 0.7714 | 77.14% |
| Honey bee toxicity | - | 0.8722 | 87.22% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.6770 | 67.70% |
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% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.63% | 90.20% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.47% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.38% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.44% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.91% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.71% | 95.56% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 93.57% | 91.81% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.98% | 97.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.76% | 94.45% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 89.21% | 98.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.18% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.88% | 100.00% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 87.57% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.99% | 83.82% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.67% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.45% | 98.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.25% | 98.59% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.15% | 88.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.08% | 83.10% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.60% | 92.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122378448 |
| LOTUS | LTS0186699 |
| wikiData | Q105145034 |