cyclo[DL-Ala-DL-xiThr-DL-Pro-DL-Phe-DL-Val-DL-Pro-DL-Pro]
| Internal ID | e6f6483b-6bc2-404d-bd7b-d9c0d17845c1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 12-benzyl-21-(1-hydroxyethyl)-24-methyl-9-propan-2-yl-1,7,10,13,19,22,25-heptazatetracyclo[25.3.0.03,7.015,19]triacontane-2,8,11,14,20,23,26-heptone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H51N7O8/c1-20(2)28-35(50)43-18-10-15-27(43)34(49)41-16-8-13-25(41)32(47)37-21(3)30(45)40-29(22(4)44)36(51)42-17-9-14-26(42)33(48)38-24(31(46)39-28)19-23-11-6-5-7-12-23/h5-7,11-12,20-22,24-29,44H,8-10,13-19H2,1-4H3,(H,37,47)(H,38,48)(H,39,46)(H,40,45) |
| InChI Key | ZLFKJRJBRWMMMG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H51N7O8 |
| Molecular Weight | 709.80 g/mol |
| Exact Mass | 709.37991161 g/mol |
| Topological Polar Surface Area (TPSA) | 198.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | -0.79 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Ala-DL-xiThr-DL-Pro-DL-Phe-DL-Val-DL-Pro-DL-Pro]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-ala-dl-xithr-dl-pro-dl-phe-dl-val-dl-pro-dl-pro.jpg "2D Structure of cyclo[DL-Ala-DL-xiThr-DL-Pro-DL-Phe-DL-Val-DL-Pro-DL-Pro]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6889 | 68.89% |
| Caco-2 | - | 0.8601 | 86.01% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8181 | 81.81% |
| OATP2B1 inhibitior | - | 0.5726 | 57.26% |
| OATP1B1 inhibitior | + | 0.8824 | 88.24% |
| OATP1B3 inhibitior | + | 0.9302 | 93.02% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7902 | 79.02% |
| P-glycoprotein inhibitior | + | 0.7586 | 75.86% |
| P-glycoprotein substrate | + | 0.7783 | 77.83% |
| CYP3A4 substrate | + | 0.6004 | 60.04% |
| CYP2C9 substrate | - | 0.8120 | 81.20% |
| CYP2D6 substrate | - | 0.7605 | 76.05% |
| CYP3A4 inhibition | - | 0.8939 | 89.39% |
| CYP2C9 inhibition | - | 0.9383 | 93.83% |
| CYP2C19 inhibition | - | 0.9034 | 90.34% |
| CYP2D6 inhibition | - | 0.9243 | 92.43% |
| CYP1A2 inhibition | - | 0.9536 | 95.36% |
| CYP2C8 inhibition | - | 0.7308 | 73.08% |
| CYP inhibitory promiscuity | - | 0.9778 | 97.78% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6589 | 65.89% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9292 | 92.92% |
| Skin irritation | - | 0.7779 | 77.79% |
| Skin corrosion | - | 0.9354 | 93.54% |
| Ames mutagenesis | - | 0.7354 | 73.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6481 | 64.81% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6552 | 65.52% |
| skin sensitisation | - | 0.9032 | 90.32% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7628 | 76.28% |
| Acute Oral Toxicity (c) | III | 0.6537 | 65.37% |
| Estrogen receptor binding | + | 0.7608 | 76.08% |
| Androgen receptor binding | + | 0.6283 | 62.83% |
| Thyroid receptor binding | + | 0.5410 | 54.10% |
| Glucocorticoid receptor binding | + | 0.6369 | 63.69% |
| Aromatase binding | + | 0.5927 | 59.27% |
| PPAR gamma | + | 0.7408 | 74.08% |
| Honey bee toxicity | - | 0.9202 | 92.02% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.6446 | 64.46% |
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 | 99.83% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.14% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.02% | 96.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.82% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.70% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.94% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.36% | 90.08% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 90.35% | 97.05% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.23% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.15% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.49% | 91.11% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.30% | 82.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.89% | 97.14% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 83.48% | 87.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.34% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.31% | 94.45% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.53% | 92.97% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.49% | 97.25% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.47% | 99.18% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.45% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.07% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75033262 |
| LOTUS | LTS0158697 |
| wikiData | Q105378874 |