cyclo[Gln-Pro-Pro-Ile-D-Thr-Gly-Leu-Met(R-O)]
| Internal ID | 07175c15-eb77-43c3-8c34-ac96248cb768 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 3-[(3S,9S,12S,15S,21R,24S,27S)-24-[(2S)-butan-2-yl]-21-[(1S)-1-hydroxyethyl]-15-(2-methylpropyl)-12-[2-[(R)-methylsulfinyl]ethyl]-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-9-yl]propanamide |
| SMILES (Canonical) | CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)N1)CCC(=O)N)CCS(=O)C)CC(C)C)C(C)O |
| SMILES (Isomeric) | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N1)CCC(=O)N)CC[S@](=O)C)CC(C)C)[C@H](C)O |
| InChI | InChI=1S/C38H63N9O11S/c1-7-21(4)30-36(55)45-31(22(5)48)35(54)40-19-29(50)41-25(18-20(2)3)33(52)42-23(14-17-59(6)58)32(51)43-24(12-13-28(39)49)37(56)47-16-9-11-27(47)38(57)46-15-8-10-26(46)34(53)44-30/h20-27,30-31,48H,7-19H2,1-6H3,(H2,39,49)(H,40,54)(H,41,50)(H,42,52)(H,43,51)(H,44,53)(H,45,55)/t21-,22-,23-,24-,25-,26-,27-,30-,31+,59+/m0/s1 |
| InChI Key | POKYGTMTZSGGOJ-DDGWCGNFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H63N9O11S |
| Molecular Weight | 854.00 g/mol |
| Exact Mass | 853.43677503 g/mol |
| Topological Polar Surface Area (TPSA) | 315.00 Ų |
| XlogP | -1.30 |
| There are no found synonyms. |
![2D Structure of cyclo[Gln-Pro-Pro-Ile-D-Thr-Gly-Leu-Met(R-O)]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclogln-pro-pro-ile-d-thr-gly-leu-metr-o.jpg "2D Structure of cyclo[Gln-Pro-Pro-Ile-D-Thr-Gly-Leu-Met(R-O)]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 99.38% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.35% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.86% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.54% | 97.25% |
| CHEMBL4071 | P08311 | Cathepsin G | 97.48% | 94.64% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 96.40% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.34% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.95% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.19% | 97.09% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 93.35% | 82.38% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 91.67% | 96.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.95% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 90.58% | 91.03% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 90.20% | 96.31% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.07% | 90.08% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.82% | 95.50% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 89.78% | 99.18% |
| CHEMBL228 | P31645 | Serotonin transporter | 89.77% | 95.51% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.42% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.40% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.96% | 93.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 88.75% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.72% | 97.64% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.78% | 98.05% |
| CHEMBL1801 | P00747 | Plasminogen | 87.52% | 92.44% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.94% | 95.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.55% | 94.66% |
| CHEMBL4461 | Q9NTG7 | NAD-dependent deacetylase sirtuin 3 | 86.15% | 94.36% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.76% | 96.47% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.68% | 95.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 84.89% | 83.10% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 84.74% | 92.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.13% | 92.97% |
| CHEMBL4633 | P22001 | Voltage-gated potassium channel subunit Kv1.3 | 83.34% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.12% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.74% | 94.33% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 82.55% | 99.09% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 82.48% | 94.05% |
| CHEMBL3691 | Q13822 | Autotaxin | 82.46% | 96.39% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 82.27% | 90.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.99% | 90.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.85% | 97.05% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.68% | 95.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.33% | 96.38% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.27% | 97.47% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.18% | 90.24% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 81.17% | 96.69% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 81.09% | 97.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.98% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.53% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.35% | 95.56% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 80.33% | 97.50% |
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.
| Annona squamosa |
| PubChem | 163078802 |
| LOTUS | LTS0186229 |
| wikiData | Q105212490 |