cyclo[Gly-DL-Phe-DL-Pro-DL-Pro-DL-Trp-DL-Leu]
| Internal ID | baceb57d-9c0f-4786-9d08-14d81e5921dd |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 9-benzyl-18-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-2,8,11,14,17,20-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H47N7O6/c1-23(2)18-28-34(47)40-22-33(46)41-30(19-24-10-4-3-5-11-24)37(50)45-17-9-15-32(45)38(51)44-16-8-14-31(44)36(49)43-29(35(48)42-28)20-25-21-39-27-13-7-6-12-26(25)27/h3-7,10-13,21,23,28-32,39H,8-9,14-20,22H2,1-2H3,(H,40,47)(H,41,46)(H,42,48)(H,43,49) |
| InChI Key | OYWTWOCKXNLTSG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H47N7O6 |
| Molecular Weight | 697.80 g/mol |
| Exact Mass | 697.35878224 g/mol |
| Topological Polar Surface Area (TPSA) | 173.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 1.57 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of cyclo[Gly-DL-Phe-DL-Pro-DL-Pro-DL-Trp-DL-Leu]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclogly-dl-phe-dl-pro-dl-pro-dl-trp-dl-leu.jpg "2D Structure of cyclo[Gly-DL-Phe-DL-Pro-DL-Pro-DL-Trp-DL-Leu]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9550 | 95.50% |
| Caco-2 | - | 0.8856 | 88.56% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5961 | 59.61% |
| OATP2B1 inhibitior | + | 0.5566 | 55.66% |
| OATP1B1 inhibitior | + | 0.8891 | 88.91% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.7668 | 76.68% |
| OCT2 inhibitior | - | 0.8064 | 80.64% |
| BSEP inhibitior | + | 0.9815 | 98.15% |
| P-glycoprotein inhibitior | + | 0.8047 | 80.47% |
| P-glycoprotein substrate | + | 0.8447 | 84.47% |
| CYP3A4 substrate | + | 0.6969 | 69.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8112 | 81.12% |
| CYP3A4 inhibition | - | 0.7002 | 70.02% |
| CYP2C9 inhibition | - | 0.5194 | 51.94% |
| CYP2C19 inhibition | - | 0.5128 | 51.28% |
| CYP2D6 inhibition | - | 0.9285 | 92.85% |
| CYP1A2 inhibition | - | 0.9173 | 91.73% |
| CYP2C8 inhibition | + | 0.4435 | 44.35% |
| CYP inhibitory promiscuity | - | 0.6310 | 63.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6652 | 66.52% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9390 | 93.90% |
| Skin irritation | - | 0.8015 | 80.15% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | - | 0.6054 | 60.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7758 | 77.58% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6216 | 62.16% |
| skin sensitisation | - | 0.9145 | 91.45% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6871 | 68.71% |
| Acute Oral Toxicity (c) | III | 0.6782 | 67.82% |
| Estrogen receptor binding | + | 0.7994 | 79.94% |
| Androgen receptor binding | + | 0.6061 | 60.61% |
| Thyroid receptor binding | + | 0.5726 | 57.26% |
| Glucocorticoid receptor binding | + | 0.6457 | 64.57% |
| Aromatase binding | + | 0.5708 | 57.08% |
| PPAR gamma | + | 0.7541 | 75.41% |
| Honey bee toxicity | - | 0.7870 | 78.70% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8482 | 84.82% |
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 | 99.78% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.00% | 83.82% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 98.69% | 96.31% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 98.36% | 92.97% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.10% | 97.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.61% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.11% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.07% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.47% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.15% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.64% | 88.56% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 91.55% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.33% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.78% | 94.45% |
| CHEMBL228 | P31645 | Serotonin transporter | 90.23% | 95.51% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 89.99% | 91.76% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.20% | 97.05% |
| CHEMBL4071 | P08311 | Cathepsin G | 89.19% | 94.64% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 88.87% | 92.12% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 88.31% | 90.65% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.16% | 99.18% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 87.78% | 91.43% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.51% | 82.38% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 86.34% | 96.39% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.59% | 92.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.00% | 93.99% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.82% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.76% | 93.03% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 84.52% | 83.10% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 84.46% | 96.25% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.93% | 92.67% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.81% | 91.49% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.80% | 98.59% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.65% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.45% | 89.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 82.11% | 95.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.04% | 97.25% |
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 | 162862014 |
| LOTUS | LTS0270849 |
| wikiData | Q104194046 |