Mechercharmycin A
| Internal ID | e28f28ca-df50-4dbf-8bcb-e10ada5253bf |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (20R,23S)-20-[(2S)-butan-2-yl]-26-methylidene-16-phenyl-23-propan-2-yl-3,11,15,28-tetraoxa-7-thia-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H32N8O7S/c1-6-17(4)25-29(45)41-24(16(2)3)28(44)36-18(5)31-37-20(12-47-31)32-39-22(14-49-32)35-40-23(15-51-35)33-38-21(13-48-33)34-43-26(30(46)42-25)27(50-34)19-10-8-7-9-11-19/h7-17,24-25H,5-6H2,1-4H3,(H,36,44)(H,41,45)(H,42,46)/t17-,24-,25+/m0/s1 |
| InChI Key | YIJVJFCLUNYXQX-WGXRPPGPSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C35H32N8O7S |
| Molecular Weight | 708.70 g/mol |
| Exact Mass | 708.21146656 g/mol |
| Topological Polar Surface Area (TPSA) | 233.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 5.82 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| SCHEMBL14008098 |
| AKOS040758369 |
| 822520-96-7 |
| HY-136293 |
| CS-0127645 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9404 | 94.04% |
| Caco-2 | - | 0.8675 | 86.75% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6093 | 60.93% |
| OATP2B1 inhibitior | - | 0.5755 | 57.55% |
| OATP1B1 inhibitior | + | 0.8703 | 87.03% |
| OATP1B3 inhibitior | + | 0.9322 | 93.22% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9833 | 98.33% |
| P-glycoprotein inhibitior | + | 0.7625 | 76.25% |
| P-glycoprotein substrate | + | 0.5901 | 59.01% |
| CYP3A4 substrate | + | 0.6339 | 63.39% |
| CYP2C9 substrate | + | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8619 | 86.19% |
| CYP3A4 inhibition | + | 0.5633 | 56.33% |
| CYP2C9 inhibition | - | 0.5360 | 53.60% |
| CYP2C19 inhibition | - | 0.5283 | 52.83% |
| CYP2D6 inhibition | - | 0.8750 | 87.50% |
| CYP1A2 inhibition | - | 0.5259 | 52.59% |
| CYP2C8 inhibition | + | 0.6988 | 69.88% |
| CYP inhibitory promiscuity | + | 0.6328 | 63.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8343 | 83.43% |
| Carcinogenicity (trinary) | Non-required | 0.6040 | 60.40% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9212 | 92.12% |
| Skin irritation | - | 0.7772 | 77.72% |
| Skin corrosion | - | 0.9246 | 92.46% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8691 | 86.91% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6076 | 60.76% |
| skin sensitisation | - | 0.8292 | 82.92% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6969 | 69.69% |
| Acute Oral Toxicity (c) | III | 0.5830 | 58.30% |
| Estrogen receptor binding | + | 0.7945 | 79.45% |
| Androgen receptor binding | + | 0.7664 | 76.64% |
| Thyroid receptor binding | + | 0.6189 | 61.89% |
| Glucocorticoid receptor binding | + | 0.6888 | 68.88% |
| Aromatase binding | + | 0.6239 | 62.39% |
| PPAR gamma | + | 0.7221 | 72.21% |
| Honey bee toxicity | - | 0.6938 | 69.38% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9894 | 98.94% |
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 | 98.38% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.75% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.43% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.97% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.84% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.39% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.00% | 90.17% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 89.91% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.32% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.27% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.58% | 94.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.49% | 93.03% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 86.86% | 87.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.85% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.26% | 90.08% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 85.02% | 97.53% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.96% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.69% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.49% | 96.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.08% | 94.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.78% | 97.79% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.68% | 88.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.31% | 100.00% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 81.89% | 88.84% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11366065 |
| LOTUS | LTS0138149 |
| wikiData | Q105348872 |