microcyclamide MZ602
| Internal ID | 16670c90-4d92-48f8-a1e4-bf0a0f940734 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (7S,10S,13S,16S)-10-benzyl-16-[(2S)-butan-2-yl]-7,13-bis[(1R)-1-hydroxyethyl]-18-thia-3,6,9,12,15,20-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11,14-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H38N6O7S/c1-5-14(2)21-28-31-19(13-42-28)24(38)29-12-20(37)32-22(15(3)35)26(40)30-18(11-17-9-7-6-8-10-17)25(39)34-23(16(4)36)27(41)33-21/h6-10,13-16,18,21-23,35-36H,5,11-12H2,1-4H3,(H,29,38)(H,30,40)(H,32,37)(H,33,41)(H,34,39)/t14-,15+,16+,18-,21-,22-,23-/m0/s1 |
| InChI Key | ADBNSJLKNCMLCN-PQACYZQCSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C28H38N6O7S |
| Molecular Weight | 602.70 g/mol |
| Exact Mass | 602.25226875 g/mol |
| Topological Polar Surface Area (TPSA) | 227.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | -0.45 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 6 |
| (7S,10S,13S,16S)-10-benzyl-16-[(2S)-butan-2-yl]-7,13-bis[(1R)-1-hydroxyethyl]-18-thia-3,6,9,12,15,20-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11,14-pentone |
| (7S,10S,13S,16S)-10-benzyl-16-((2S)-butan-2-yl)-7,13-bis((1R)-1-hydroxyethyl)-18-thia-3,6,9,12,15,20-hexazabicyclo(15.2.1)icosa-1(19),17(20)-diene-2,5,8,11,14-pentone |
| RefChem:158560 |
| CHEBI:205970 |
| DTXSID301046296 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8748 | 87.48% |
| Caco-2 | - | 0.8833 | 88.33% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5362 | 53.62% |
| OATP2B1 inhibitior | - | 0.5745 | 57.45% |
| OATP1B1 inhibitior | + | 0.8960 | 89.60% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8593 | 85.93% |
| P-glycoprotein inhibitior | + | 0.6486 | 64.86% |
| P-glycoprotein substrate | + | 0.6861 | 68.61% |
| CYP3A4 substrate | + | 0.5986 | 59.86% |
| CYP2C9 substrate | - | 0.5878 | 58.78% |
| CYP2D6 substrate | - | 0.8549 | 85.49% |
| CYP3A4 inhibition | - | 0.9315 | 93.15% |
| CYP2C9 inhibition | - | 0.8120 | 81.20% |
| CYP2C19 inhibition | - | 0.8192 | 81.92% |
| CYP2D6 inhibition | - | 0.9271 | 92.71% |
| CYP1A2 inhibition | - | 0.7569 | 75.69% |
| CYP2C8 inhibition | + | 0.4513 | 45.13% |
| CYP inhibitory promiscuity | - | 0.9309 | 93.09% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.6343 | 63.43% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.9437 | 94.37% |
| Skin irritation | - | 0.7806 | 78.06% |
| Skin corrosion | - | 0.9355 | 93.55% |
| Ames mutagenesis | - | 0.6308 | 63.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4102 | 41.02% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5268 | 52.68% |
| skin sensitisation | - | 0.8445 | 84.45% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7365 | 73.65% |
| Acute Oral Toxicity (c) | III | 0.5948 | 59.48% |
| Estrogen receptor binding | + | 0.7106 | 71.06% |
| Androgen receptor binding | + | 0.6102 | 61.02% |
| Thyroid receptor binding | + | 0.5318 | 53.18% |
| Glucocorticoid receptor binding | + | 0.6777 | 67.77% |
| Aromatase binding | - | 0.5084 | 50.84% |
| PPAR gamma | + | 0.6567 | 65.67% |
| Honey bee toxicity | - | 0.8835 | 88.35% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.5383 | 53.83% |
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 | 99.39% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.51% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.60% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.04% | 95.93% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.30% | 97.64% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 93.94% | 87.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 93.93% | 93.03% |
| CHEMBL4071 | P08311 | Cathepsin G | 91.83% | 94.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.31% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.88% | 94.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.12% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.62% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.07% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.65% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.88% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.45% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.36% | 85.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.54% | 93.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.79% | 90.08% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.50% | 92.97% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.41% | 91.11% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 81.86% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 50942792 |
| LOTUS | LTS0012738 |
| wikiData | Q77514512 |