Cyclomarazine A
| Internal ID | a4da77ad-c579-45dc-b3e5-e9f8d32454e0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3S,6S)-6-[(2R)-3-hydroxy-2-methylpropyl]-1-methyl-3-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]piperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H31N3O3/c1-6-23(3,4)26-13-16(17-9-7-8-10-19(17)26)12-18-22(29)25(5)20(21(28)24-18)11-15(2)14-27/h6-10,13,15,18,20,27H,1,11-12,14H2,2-5H3,(H,24,28)/t15-,18+,20+/m1/s1 |
| InChI Key | ZWMSTQYVOXSQRE-BPAFIMBUSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C23H31N3O3 |
| Molecular Weight | 397.50 g/mol |
| Exact Mass | 397.23654186 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.45 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| (3S,6S)-6-[(2R)-3-hydroxy-2-methylpropyl]-1-methyl-3-[[1-(2-methylbut-3-en-2-yl)indol-3-yl]methyl]piperazine-2,5-dione |
| (3S,6S)-6-((2R)-3-hydroxy-2-methylpropyl)-1-methyl-3-((1-(2-methylbut-3-en-2-yl)indol-3-yl)methyl)piperazine-2,5-dione |
| RefChem:129766 |
| 1019858-65-1 |
| CHEBI:202807 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9803 | 98.03% |
| Caco-2 | - | 0.6457 | 64.57% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4586 | 45.86% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8828 | 88.28% |
| OATP1B3 inhibitior | + | 0.9313 | 93.13% |
| MATE1 inhibitior | - | 0.8280 | 82.80% |
| OCT2 inhibitior | - | 0.8463 | 84.63% |
| BSEP inhibitior | + | 0.8623 | 86.23% |
| P-glycoprotein inhibitior | - | 0.5383 | 53.83% |
| P-glycoprotein substrate | + | 0.5878 | 58.78% |
| CYP3A4 substrate | + | 0.6515 | 65.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8380 | 83.80% |
| CYP3A4 inhibition | - | 0.5555 | 55.55% |
| CYP2C9 inhibition | - | 0.6899 | 68.99% |
| CYP2C19 inhibition | - | 0.7477 | 74.77% |
| CYP2D6 inhibition | - | 0.8356 | 83.56% |
| CYP1A2 inhibition | - | 0.6236 | 62.36% |
| CYP2C8 inhibition | - | 0.7045 | 70.45% |
| CYP inhibitory promiscuity | - | 0.8056 | 80.56% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6337 | 63.37% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9897 | 98.97% |
| Skin irritation | - | 0.7736 | 77.36% |
| Skin corrosion | - | 0.9209 | 92.09% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9132 | 91.32% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5245 | 52.45% |
| skin sensitisation | - | 0.8549 | 85.49% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6577 | 65.77% |
| Acute Oral Toxicity (c) | III | 0.5459 | 54.59% |
| Estrogen receptor binding | + | 0.6396 | 63.96% |
| Androgen receptor binding | + | 0.6302 | 63.02% |
| Thyroid receptor binding | + | 0.7134 | 71.34% |
| Glucocorticoid receptor binding | + | 0.7073 | 70.73% |
| Aromatase binding | + | 0.6161 | 61.61% |
| PPAR gamma | + | 0.5430 | 54.30% |
| Honey bee toxicity | - | 0.8934 | 89.34% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9236 | 92.36% |
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 | 98.16% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.86% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.70% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.54% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.48% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.74% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.02% | 89.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 89.88% | 92.97% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.36% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.86% | 91.11% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.07% | 88.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.68% | 83.82% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.30% | 98.59% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.12% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.96% | 94.45% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.46% | 90.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.84% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.03% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.93% | 93.65% |
| CHEMBL1949 | P62937 | Cyclophilin A | 82.54% | 98.57% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.36% | 94.73% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.91% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.63% | 89.62% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.83% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 25220880 |
| LOTUS | LTS0134194 |
| wikiData | Q77373662 |