cyclo[DL-Pro-DL-Tyr(Me)-DL-Tyr(Me)-DL-N(Me)Tyr-DL-Val]
| Internal ID | 7ed5eef1-be11-4bf8-83b6-851f4f22d167 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 6-[(4-hydroxyphenyl)methyl]-9,12-bis[(4-methoxyphenyl)methyl]-7-methyl-3-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H49N5O8/c1-24(2)35-40(51)45-20-6-7-33(45)37(48)41-31(21-25-10-16-29(52-4)17-11-25)36(47)42-32(22-26-12-18-30(53-5)19-13-26)39(50)44(3)34(38(49)43-35)23-27-8-14-28(46)15-9-27/h8-19,24,31-35,46H,6-7,20-23H2,1-5H3,(H,41,48)(H,42,47)(H,43,49) |
| InChI Key | GXJNHGQMYBROHH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H49N5O8 |
| Molecular Weight | 727.80 g/mol |
| Exact Mass | 727.35811354 g/mol |
| Topological Polar Surface Area (TPSA) | 167.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 2.38 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Pro-DL-Tyr(Me)-DL-Tyr(Me)-DL-N(Me)Tyr-DL-Val]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-pro-dl-tyrme-dl-tyrme-dl-nmetyr-dl-val.jpg "2D Structure of cyclo[DL-Pro-DL-Tyr(Me)-DL-Tyr(Me)-DL-N(Me)Tyr-DL-Val]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5649 | 56.49% |
| Caco-2 | - | 0.8193 | 81.93% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7331 | 73.31% |
| OATP2B1 inhibitior | + | 0.5839 | 58.39% |
| OATP1B1 inhibitior | + | 0.8479 | 84.79% |
| OATP1B3 inhibitior | + | 0.9255 | 92.55% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7314 | 73.14% |
| BSEP inhibitior | + | 0.9879 | 98.79% |
| P-glycoprotein inhibitior | + | 0.8234 | 82.34% |
| P-glycoprotein substrate | + | 0.8322 | 83.22% |
| CYP3A4 substrate | + | 0.6844 | 68.44% |
| CYP2C9 substrate | - | 0.6124 | 61.24% |
| CYP2D6 substrate | - | 0.7382 | 73.82% |
| CYP3A4 inhibition | + | 0.5705 | 57.05% |
| CYP2C9 inhibition | - | 0.7146 | 71.46% |
| CYP2C19 inhibition | - | 0.8238 | 82.38% |
| CYP2D6 inhibition | - | 0.8232 | 82.32% |
| CYP1A2 inhibition | - | 0.9373 | 93.73% |
| CYP2C8 inhibition | + | 0.4840 | 48.40% |
| CYP inhibitory promiscuity | - | 0.8816 | 88.16% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6807 | 68.07% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9317 | 93.17% |
| Skin irritation | - | 0.7942 | 79.42% |
| Skin corrosion | - | 0.9370 | 93.70% |
| Ames mutagenesis | - | 0.5937 | 59.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3634 | 36.34% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5033 | 50.33% |
| skin sensitisation | - | 0.9140 | 91.40% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7414 | 74.14% |
| Acute Oral Toxicity (c) | III | 0.7329 | 73.29% |
| Estrogen receptor binding | + | 0.8208 | 82.08% |
| Androgen receptor binding | + | 0.6885 | 68.85% |
| Thyroid receptor binding | + | 0.6470 | 64.70% |
| Glucocorticoid receptor binding | + | 0.7624 | 76.24% |
| Aromatase binding | + | 0.5663 | 56.63% |
| PPAR gamma | + | 0.7902 | 79.02% |
| Honey bee toxicity | - | 0.8643 | 86.43% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9299 | 92.99% |
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 | 99.69% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.21% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.80% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.48% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 96.19% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.90% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.48% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.03% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.95% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.36% | 90.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.49% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.05% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.49% | 99.15% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 90.45% | 82.38% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 89.93% | 99.18% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.21% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.31% | 94.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.39% | 97.05% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.26% | 93.00% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 85.65% | 96.69% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.35% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.16% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.06% | 93.40% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 81.51% | 92.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.32% | 97.64% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.31% | 98.75% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.80% | 85.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.45% | 92.97% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162814851 |
| LOTUS | LTS0154352 |
| wikiData | Q104167567 |