cyclo[2Abz-2Abz-DL-OPhe-N(Et)Gly]
| Internal ID | f5d7ea5b-d823-4f55-b7e7-af8cbb628d74 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolide lactams |
| IUPAC Name | 15-benzyl-13-ethyl-16-oxa-2,10,13-triazatricyclo[16.4.0.04,9]docosa-1(22),4,6,8,18,20-hexaene-3,11,14,17-tetrone |
| SMILES (Canonical) | CCN1CC(=O)NC2=CC=CC=C2C(=O)NC3=CC=CC=C3C(=O)OC(C1=O)CC4=CC=CC=C4 |
| SMILES (Isomeric) | CCN1CC(=O)NC2=CC=CC=C2C(=O)NC3=CC=CC=C3C(=O)OC(C1=O)CC4=CC=CC=C4 |
| InChI | InChI=1S/C27H25N3O5/c1-2-30-17-24(31)28-21-14-8-6-12-19(21)25(32)29-22-15-9-7-13-20(22)27(34)35-23(26(30)33)16-18-10-4-3-5-11-18/h3-15,23H,2,16-17H2,1H3,(H,28,31)(H,29,32) |
| InChI Key | BFSIKMSQNXJMBS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H25N3O5 |
| Molecular Weight | 471.50 g/mol |
| Exact Mass | 471.17942091 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.51 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of cyclo[2Abz-2Abz-DL-OPhe-N(Et)Gly]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclo2abz-2abz-dl-ophe-netgly.jpg "2D Structure of cyclo[2Abz-2Abz-DL-OPhe-N(Et)Gly]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8013 | 80.13% |
| Caco-2 | - | 0.6596 | 65.96% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.6119 | 61.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8906 | 89.06% |
| OATP1B3 inhibitior | + | 0.9266 | 92.66% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9520 | 95.20% |
| P-glycoprotein inhibitior | + | 0.8878 | 88.78% |
| P-glycoprotein substrate | - | 0.5975 | 59.75% |
| CYP3A4 substrate | + | 0.5985 | 59.85% |
| CYP2C9 substrate | + | 0.6171 | 61.71% |
| CYP2D6 substrate | - | 0.8845 | 88.45% |
| CYP3A4 inhibition | - | 0.5682 | 56.82% |
| CYP2C9 inhibition | - | 0.6289 | 62.89% |
| CYP2C19 inhibition | + | 0.5466 | 54.66% |
| CYP2D6 inhibition | - | 0.9119 | 91.19% |
| CYP1A2 inhibition | - | 0.6442 | 64.42% |
| CYP2C8 inhibition | - | 0.7454 | 74.54% |
| CYP inhibitory promiscuity | - | 0.5364 | 53.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6236 | 62.36% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9748 | 97.48% |
| Skin irritation | - | 0.7972 | 79.72% |
| Skin corrosion | - | 0.9515 | 95.15% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9154 | 91.54% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8888 | 88.88% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5193 | 51.93% |
| Acute Oral Toxicity (c) | III | 0.6348 | 63.48% |
| Estrogen receptor binding | - | 0.5766 | 57.66% |
| Androgen receptor binding | + | 0.7805 | 78.05% |
| Thyroid receptor binding | - | 0.6301 | 63.01% |
| Glucocorticoid receptor binding | + | 0.5424 | 54.24% |
| Aromatase binding | - | 0.7223 | 72.23% |
| PPAR gamma | - | 0.5133 | 51.33% |
| Honey bee toxicity | - | 0.8524 | 85.24% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8714 | 87.14% |
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 | 98.69% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.06% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.23% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.06% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.98% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.54% | 90.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.11% | 97.64% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 87.98% | 95.48% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 87.55% | 85.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.48% | 97.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.38% | 92.97% |
| CHEMBL4237 | O75582 | Ribosomal protein S6 kinase alpha 5 | 84.43% | 91.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.31% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.29% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.14% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163048608 |
| LOTUS | LTS0247047 |
| wikiData | Q103816716 |