cyclo[Ala-Ile-Met-Gly-Ile-Pro-Ile-Leu]
| Internal ID | 6760c1b3-4e1a-40b3-83cb-4b4892142e8e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (3S,9S,12S,15S,18S,21S,24S)-3,12,21-tris[(2S)-butan-2-yl]-15-methyl-18-(2-methylpropyl)-9-(2-methylsulfanylethyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H68N8O8S/c1-11-22(6)30-37(53)42-26(16-18-56-10)34(50)40-20-29(48)44-32(24(8)13-3)39(55)47-17-14-15-28(47)36(52)46-31(23(7)12-2)38(54)43-27(19-21(4)5)35(51)41-25(9)33(49)45-30/h21-28,30-32H,11-20H2,1-10H3,(H,40,50)(H,41,51)(H,42,53)(H,43,54)(H,44,48)(H,45,49)(H,46,52)/t22-,23-,24-,25-,26-,27-,28-,30-,31-,32-/m0/s1 |
| InChI Key | KXSFZCLQZMEBLL-ARXZOCQRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C39H68N8O8S |
| Molecular Weight | 809.10 g/mol |
| Exact Mass | 808.48808233 g/mol |
| Topological Polar Surface Area (TPSA) | 249.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 0.97 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of cyclo[Ala-Ile-Met-Gly-Ile-Pro-Ile-Leu]](https://plantaedb.com/storage/docs/compounds/2023/11/cycloala-ile-met-gly-ile-pro-ile-leu.jpg "2D Structure of cyclo[Ala-Ile-Met-Gly-Ile-Pro-Ile-Leu]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8569 | 85.69% |
| Caco-2 | - | 0.8490 | 84.90% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.6693 | 66.93% |
| OATP2B1 inhibitior | - | 0.7158 | 71.58% |
| OATP1B1 inhibitior | + | 0.8347 | 83.47% |
| OATP1B3 inhibitior | + | 0.9261 | 92.61% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7945 | 79.45% |
| P-glycoprotein inhibitior | + | 0.7465 | 74.65% |
| P-glycoprotein substrate | + | 0.8547 | 85.47% |
| CYP3A4 substrate | + | 0.6527 | 65.27% |
| CYP2C9 substrate | - | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.8411 | 84.11% |
| CYP3A4 inhibition | - | 0.9871 | 98.71% |
| CYP2C9 inhibition | - | 0.8977 | 89.77% |
| CYP2C19 inhibition | - | 0.8932 | 89.32% |
| CYP2D6 inhibition | - | 0.9259 | 92.59% |
| CYP1A2 inhibition | - | 0.9454 | 94.54% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9966 | 99.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6608 | 66.08% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.9026 | 90.26% |
| Skin irritation | - | 0.7705 | 77.05% |
| Skin corrosion | - | 0.8821 | 88.21% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5061 | 50.61% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6303 | 63.03% |
| skin sensitisation | - | 0.8945 | 89.45% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7983 | 79.83% |
| Acute Oral Toxicity (c) | III | 0.6714 | 67.14% |
| Estrogen receptor binding | + | 0.7694 | 76.94% |
| Androgen receptor binding | + | 0.5702 | 57.02% |
| Thyroid receptor binding | + | 0.5405 | 54.05% |
| Glucocorticoid receptor binding | + | 0.6139 | 61.39% |
| Aromatase binding | + | 0.6698 | 66.98% |
| PPAR gamma | + | 0.6687 | 66.87% |
| Honey bee toxicity | - | 0.7400 | 74.00% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 | 99.45% | 98.95% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 98.69% | 96.31% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 97.66% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.32% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.04% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.74% | 96.09% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 95.22% | 92.12% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 94.96% | 94.66% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.40% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.17% | 95.93% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 94.08% | 97.05% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 93.69% | 94.00% |
| CHEMBL228 | P31645 | Serotonin transporter | 92.82% | 95.51% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 92.45% | 96.11% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.33% | 82.38% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 92.32% | 96.69% |
| CHEMBL4633 | P22001 | Voltage-gated potassium channel subunit Kv1.3 | 92.27% | 100.00% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 92.15% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.14% | 97.09% |
| CHEMBL4071 | P08311 | Cathepsin G | 91.55% | 94.64% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 91.44% | 94.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.42% | 90.71% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 91.39% | 99.18% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.28% | 94.75% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 90.43% | 90.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.53% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.08% | 97.14% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 88.91% | 92.97% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.25% | 97.64% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 87.50% | 99.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.96% | 93.40% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 86.92% | 92.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.85% | 90.24% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 86.65% | 91.76% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.90% | 96.90% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.81% | 91.03% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.99% | 98.33% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 84.84% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.41% | 95.89% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.90% | 98.59% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.73% | 96.38% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.40% | 88.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.32% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.57% | 93.00% |
| CHEMBL4461 | Q9NTG7 | NAD-dependent deacetylase sirtuin 3 | 82.00% | 94.36% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.39% | 98.05% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.34% | 90.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.25% | 95.56% |
| CHEMBL1949 | P62937 | Cyclophilin A | 81.09% | 98.57% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.74% | 93.56% |
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.
To see more specific details click the taxa you are interested in.
| Jatropha chevalieri |
| PubChem | 15383617 |
| LOTUS | LTS0224784 |
| wikiData | Q105147493 |