Cyclo-(D-Ile-L-Trp)
| Internal ID | f8a0b2f8-cfc1-45fa-a4e3-4da60c9789b3 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (3R)-3-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione |
| SMILES (Canonical) | CCC(C)C1C(=O)NC(C(=O)N1)CC2=CNC3=CC=CC=C32 |
| SMILES (Isomeric) | CC[C@H](C)[C@@H]1C(=O)NC(C(=O)N1)CC2=CNC3=CC=CC=C32 |
| InChI | InChI=1S/C17H21N3O2/c1-3-10(2)15-17(22)19-14(16(21)20-15)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,18H,3,8H2,1-2H3,(H,19,22)(H,20,21)/t10-,14?,15+/m0/s1 |
| InChI Key | PGCNHGBQEYFZEX-KCVIPRPTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H21N3O2 |
| Molecular Weight | 299.37 g/mol |
| Exact Mass | 299.16337692 g/mol |
| Topological Polar Surface Area (TPSA) | 74.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.74 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.6417 | 64.17% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6013 | 60.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9063 | 90.63% |
| OATP1B3 inhibitior | + | 0.9461 | 94.61% |
| MATE1 inhibitior | - | 0.7668 | 76.68% |
| OCT2 inhibitior | - | 0.8216 | 82.16% |
| BSEP inhibitior | + | 0.7978 | 79.78% |
| P-glycoprotein inhibitior | - | 0.8141 | 81.41% |
| P-glycoprotein substrate | - | 0.5536 | 55.36% |
| CYP3A4 substrate | + | 0.5403 | 54.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8112 | 81.12% |
| CYP3A4 inhibition | - | 0.6232 | 62.32% |
| CYP2C9 inhibition | - | 0.8073 | 80.73% |
| CYP2C19 inhibition | - | 0.6033 | 60.33% |
| CYP2D6 inhibition | - | 0.8626 | 86.26% |
| CYP1A2 inhibition | - | 0.5526 | 55.26% |
| CYP2C8 inhibition | - | 0.8855 | 88.55% |
| CYP inhibitory promiscuity | - | 0.5133 | 51.33% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6389 | 63.89% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9958 | 99.58% |
| Skin irritation | - | 0.8175 | 81.75% |
| Skin corrosion | - | 0.9478 | 94.78% |
| Ames mutagenesis | - | 0.6954 | 69.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8206 | 82.06% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6037 | 60.37% |
| skin sensitisation | - | 0.9005 | 90.05% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.4819 | 48.19% |
| Acute Oral Toxicity (c) | III | 0.5462 | 54.62% |
| Estrogen receptor binding | + | 0.6278 | 62.78% |
| Androgen receptor binding | - | 0.5385 | 53.85% |
| Thyroid receptor binding | - | 0.6541 | 65.41% |
| Glucocorticoid receptor binding | + | 0.5734 | 57.34% |
| Aromatase binding | + | 0.5945 | 59.45% |
| PPAR gamma | - | 0.5775 | 57.75% |
| Honey bee toxicity | - | 0.8605 | 86.05% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.3861 | 38.61% |
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 | 97.61% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.58% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.57% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.64% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.80% | 97.79% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.61% | 88.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.37% | 92.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.13% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.89% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.22% | 98.59% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 89.29% | 83.10% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 89.20% | 90.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.25% | 93.99% |
| CHEMBL1949 | P62937 | Cyclophilin A | 88.08% | 98.57% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.99% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.49% | 97.09% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.22% | 95.56% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 84.10% | 96.31% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.27% | 98.75% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.09% | 92.67% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.96% | 83.82% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.90% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.40% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.20% | 97.25% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.09% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.63% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139585864 |
| LOTUS | LTS0039538 |
| wikiData | Q77493573 |