cyclo[DL-Ala-DL-Leu-DL-Ser-DL-Tyr]
| Internal ID | 1d3f7f86-ed96-45c5-98d8-af65293772b5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 3-(hydroxymethyl)-12-[(4-hydroxyphenyl)methyl]-9-methyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone |
| SMILES (Canonical) | CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)CO)CC(C)C |
| SMILES (Isomeric) | CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)CO)CC(C)C |
| InChI | InChI=1S/C21H30N4O6/c1-11(2)8-15-20(30)25-17(10-26)21(31)24-16(9-13-4-6-14(27)7-5-13)19(29)22-12(3)18(28)23-15/h4-7,11-12,15-17,26-27H,8-10H2,1-3H3,(H,22,29)(H,23,28)(H,24,31)(H,25,30) |
| InChI Key | LJRJAZMYNGHLGX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30N4O6 |
| Molecular Weight | 434.50 g/mol |
| Exact Mass | 434.21653469 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | -1.05 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Ala-DL-Leu-DL-Ser-DL-Tyr]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-ala-dl-leu-dl-ser-dl-tyr.jpg "2D Structure of cyclo[DL-Ala-DL-Leu-DL-Ser-DL-Tyr]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9776 | 97.76% |
| Caco-2 | - | 0.7600 | 76.00% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6394 | 63.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8429 | 84.29% |
| OATP1B3 inhibitior | + | 0.9251 | 92.51% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.5552 | 55.52% |
| P-glycoprotein inhibitior | - | 0.5867 | 58.67% |
| P-glycoprotein substrate | + | 0.7257 | 72.57% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.5853 | 58.53% |
| CYP2D6 substrate | - | 0.8211 | 82.11% |
| CYP3A4 inhibition | - | 0.7169 | 71.69% |
| CYP2C9 inhibition | - | 0.9137 | 91.37% |
| CYP2C19 inhibition | - | 0.8853 | 88.53% |
| CYP2D6 inhibition | - | 0.9255 | 92.55% |
| CYP1A2 inhibition | - | 0.8313 | 83.13% |
| CYP2C8 inhibition | - | 0.6458 | 64.58% |
| CYP inhibitory promiscuity | - | 0.9722 | 97.22% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7310 | 73.10% |
| Carcinogenicity (trinary) | Non-required | 0.7126 | 71.26% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9751 | 97.51% |
| Skin irritation | - | 0.8014 | 80.14% |
| Skin corrosion | - | 0.9499 | 94.99% |
| Ames mutagenesis | - | 0.6791 | 67.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3628 | 36.28% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5647 | 56.47% |
| skin sensitisation | - | 0.8709 | 87.09% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5544 | 55.44% |
| Acute Oral Toxicity (c) | III | 0.6803 | 68.03% |
| Estrogen receptor binding | - | 0.5543 | 55.43% |
| Androgen receptor binding | + | 0.6346 | 63.46% |
| Thyroid receptor binding | - | 0.5262 | 52.62% |
| Glucocorticoid receptor binding | + | 0.5478 | 54.78% |
| Aromatase binding | - | 0.6400 | 64.00% |
| PPAR gamma | + | 0.6557 | 65.57% |
| Honey bee toxicity | - | 0.8989 | 89.89% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.6241 | 62.41% |
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 | 98.95% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.03% | 94.45% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 92.60% | 90.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.17% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.15% | 91.11% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.90% | 93.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.70% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.42% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.18% | 94.75% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.02% | 97.23% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 88.87% | 89.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.32% | 95.56% |
| CHEMBL1949 | P62937 | Cyclophilin A | 85.28% | 98.57% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.24% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.17% | 83.82% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.73% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.63% | 90.71% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.66% | 85.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.78% | 99.17% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.68% | 98.35% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 80.25% | 99.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162929613 |
| LOTUS | LTS0190561 |
| wikiData | Q104171013 |