Cyclo(D-N-methyl-Leu-Trp)
| Internal ID | 34abbebc-f195-42b8-9d4c-f4b3d64a3130 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3S,6R)-3-(1H-indol-3-ylmethyl)-1-methyl-6-(2-methylpropyl)piperazine-2,5-dione |
| SMILES (Canonical) | CC(C)CC1C(=O)NC(C(=O)N1C)CC2=CNC3=CC=CC=C32 |
| SMILES (Isomeric) | CC(C)C[C@@H]1C(=O)N[C@H](C(=O)N1C)CC2=CNC3=CC=CC=C32 |
| InChI | InChI=1S/C18H23N3O2/c1-11(2)8-16-17(22)20-15(18(23)21(16)3)9-12-10-19-14-7-5-4-6-13(12)14/h4-7,10-11,15-16,19H,8-9H2,1-3H3,(H,20,22)/t15-,16+/m0/s1 |
| InChI Key | ZXMLGZPFSBKFTE-JKSUJKDBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H23N3O2 |
| Molecular Weight | 313.40 g/mol |
| Exact Mass | 313.17902698 g/mol |
| Topological Polar Surface Area (TPSA) | 65.20 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.08 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| Cyclo(D-N-methyl-Leu-L-Trp) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9803 | 98.03% |
| Caco-2 | + | 0.7409 | 74.09% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5020 | 50.20% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.9040 | 90.40% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.7668 | 76.68% |
| OCT2 inhibitior | - | 0.6713 | 67.13% |
| BSEP inhibitior | + | 0.7385 | 73.85% |
| P-glycoprotein inhibitior | - | 0.8037 | 80.37% |
| P-glycoprotein substrate | + | 0.5224 | 52.24% |
| CYP3A4 substrate | + | 0.6108 | 61.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8112 | 81.12% |
| CYP3A4 inhibition | - | 0.5461 | 54.61% |
| CYP2C9 inhibition | - | 0.7952 | 79.52% |
| CYP2C19 inhibition | - | 0.6564 | 65.64% |
| CYP2D6 inhibition | - | 0.8396 | 83.96% |
| CYP1A2 inhibition | - | 0.6799 | 67.99% |
| CYP2C8 inhibition | - | 0.9084 | 90.84% |
| CYP inhibitory promiscuity | - | 0.5459 | 54.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6306 | 63.06% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9927 | 99.27% |
| Skin irritation | - | 0.7907 | 79.07% |
| Skin corrosion | - | 0.9139 | 91.39% |
| Ames mutagenesis | - | 0.6954 | 69.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8473 | 84.73% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5216 | 52.16% |
| skin sensitisation | - | 0.8964 | 89.64% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6851 | 68.51% |
| Acute Oral Toxicity (c) | III | 0.5273 | 52.73% |
| Estrogen receptor binding | - | 0.4893 | 48.93% |
| Androgen receptor binding | + | 0.5518 | 55.18% |
| Thyroid receptor binding | - | 0.5392 | 53.92% |
| Glucocorticoid receptor binding | - | 0.4803 | 48.03% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.7039 | 70.39% |
| Honey bee toxicity | - | 0.8870 | 88.70% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7506 | 75.06% |
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 | 98.89% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.88% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.78% | 91.11% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 95.76% | 96.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.59% | 96.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.62% | 88.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.49% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.97% | 94.75% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.70% | 98.59% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 92.15% | 90.71% |
| CHEMBL1949 | P62937 | Cyclophilin A | 91.77% | 98.57% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.25% | 93.99% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.58% | 92.62% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 89.45% | 92.12% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.71% | 97.25% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 88.56% | 83.10% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.18% | 89.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.82% | 89.00% |
| CHEMBL3869 | P50281 | Matrix metalloproteinase 14 | 86.82% | 93.10% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.59% | 97.64% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.30% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.10% | 99.23% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.36% | 95.56% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 82.84% | 88.42% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.53% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11529722 |
| LOTUS | LTS0129077 |
| wikiData | Q77513784 |