2R, 3R-dioxeto-Cyclo-(L-Trp-L-Phe)
| Internal ID | 15300dd1-521d-4b68-9a78-cc7859bfaf11 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3S,6S)-3-[[(2aR)-2a,3-dihydrodioxeto[3,4-b]indol-7b-yl]methyl]-6-benzylpiperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H19N3O4/c24-17-15(10-12-6-2-1-3-7-12)21-18(25)16(22-17)11-20-13-8-4-5-9-14(13)23-19(20)26-27-20/h1-9,15-16,19,23H,10-11H2,(H,21,25)(H,22,24)/t15-,16-,19+,20?/m0/s1 |
| InChI Key | XUBXAEDFVKDGRD-CAHGDOEDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H19N3O4 |
| Molecular Weight | 365.40 g/mol |
| Exact Mass | 365.13755610 g/mol |
| Topological Polar Surface Area (TPSA) | 88.70 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.21 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| (3S,6S)-3-[[(2aR)-2a,3-dihydrodioxeto[3,4-b]indol-7b-yl]methyl]-6-benzylpiperazine-2,5-dione |
| (3S,6S)-3-(((2aR)-2a,3-dihydrodioxeto(3,4-b)indol-7b-yl)methyl)-6-benzylpiperazine-2,5-dione |
| RefChem:90168 |
| CHEBI:215253 |
| 2R, 3R- dioxeto-Cyclo-(L-Trp-L-Phe) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7884 | 78.84% |
| Caco-2 | - | 0.6898 | 68.98% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5460 | 54.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8998 | 89.98% |
| OATP1B3 inhibitior | + | 0.9447 | 94.47% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9068 | 90.68% |
| BSEP inhibitior | + | 0.8095 | 80.95% |
| P-glycoprotein inhibitior | - | 0.5968 | 59.68% |
| P-glycoprotein substrate | - | 0.5913 | 59.13% |
| CYP3A4 substrate | + | 0.5400 | 54.00% |
| CYP2C9 substrate | - | 0.8235 | 82.35% |
| CYP2D6 substrate | - | 0.7854 | 78.54% |
| CYP3A4 inhibition | - | 0.6748 | 67.48% |
| CYP2C9 inhibition | - | 0.7408 | 74.08% |
| CYP2C19 inhibition | - | 0.7121 | 71.21% |
| CYP2D6 inhibition | - | 0.8845 | 88.45% |
| CYP1A2 inhibition | - | 0.7475 | 74.75% |
| CYP2C8 inhibition | - | 0.6183 | 61.83% |
| CYP inhibitory promiscuity | - | 0.6653 | 66.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5321 | 53.21% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9839 | 98.39% |
| Skin irritation | - | 0.7721 | 77.21% |
| Skin corrosion | - | 0.9328 | 93.28% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3704 | 37.04% |
| Micronuclear | + | 0.8959 | 89.59% |
| Hepatotoxicity | - | 0.5101 | 51.01% |
| skin sensitisation | - | 0.8392 | 83.92% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5355 | 53.55% |
| Acute Oral Toxicity (c) | III | 0.5671 | 56.71% |
| Estrogen receptor binding | + | 0.6214 | 62.14% |
| Androgen receptor binding | + | 0.7005 | 70.05% |
| Thyroid receptor binding | - | 0.6449 | 64.49% |
| Glucocorticoid receptor binding | - | 0.6053 | 60.53% |
| Aromatase binding | - | 0.5399 | 53.99% |
| PPAR gamma | + | 0.6504 | 65.04% |
| Honey bee toxicity | - | 0.8704 | 87.04% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.3701 | 37.01% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.05% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.20% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.67% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.47% | 96.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.12% | 97.64% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.55% | 85.14% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 85.33% | 98.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.00% | 95.50% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.13% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.42% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.69% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.06% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683988 |
| LOTUS | LTS0125587 |
| wikiData | Q105342090 |