cyclo[Ala-Ile-Pro-Met(R-O)-Tyr-Gly-aThr-Val]
| Internal ID | ecd1f410-c6b1-4435-9388-91f58d6ad863 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (3S,6S,9S,12S,18S,21S,24S)-3-[(2S)-butan-2-yl]-12-[(1S)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-6-methyl-21-[2-[(R)-methylsulfinyl]ethyl]-9-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone |
| SMILES (Canonical) | CCC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C)C(C)C)C(C)O)CC3=CC=C(C=C3)O)CCS(=O)C |
| SMILES (Isomeric) | CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C)C(C)C)[C@H](C)O)CC3=CC=C(C=C3)O)CC[S@](=O)C |
| InChI | InChI=1S/C39H60N8O11S/c1-8-21(4)31-39(57)47-16-9-10-28(47)36(54)42-26(15-17-59(7)58)35(53)43-27(18-24-11-13-25(49)14-12-24)34(52)40-19-29(50)44-32(23(6)48)38(56)45-30(20(2)3)37(55)41-22(5)33(51)46-31/h11-14,20-23,26-28,30-32,48-49H,8-10,15-19H2,1-7H3,(H,40,52)(H,41,55)(H,42,54)(H,43,53)(H,44,50)(H,45,56)(H,46,51)/t21-,22-,23-,26-,27-,28-,30-,31-,32-,59+/m0/s1 |
| InChI Key | JNUDLAUDDIPWGP-YJQNEPFESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H60N8O11S |
| Molecular Weight | 849.00 g/mol |
| Exact Mass | 848.41022593 g/mol |
| Topological Polar Surface Area (TPSA) | 301.00 Ų |
| XlogP | 0.40 |
| There are no found synonyms. |
![2D Structure of cyclo[Ala-Ile-Pro-Met(R-O)-Tyr-Gly-aThr-Val]](https://plantaedb.com/storage/docs/compounds/2023/11/cycloala-ile-pro-metr-o-tyr-gly-athr-val.jpg "2D Structure of cyclo[Ala-Ile-Pro-Met(R-O)-Tyr-Gly-aThr-Val]")
| 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 | 99.79% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.96% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.37% | 85.14% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 97.73% | 96.69% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.68% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.41% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.21% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.21% | 91.11% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 95.82% | 90.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.60% | 95.89% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 95.14% | 99.09% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 94.50% | 82.38% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 93.07% | 99.18% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 92.29% | 97.05% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.92% | 93.10% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.72% | 93.40% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.64% | 95.93% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 90.95% | 92.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.82% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.22% | 90.71% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.48% | 97.64% |
| CHEMBL4071 | P08311 | Cathepsin G | 89.42% | 94.64% |
| CHEMBL4461 | Q9NTG7 | NAD-dependent deacetylase sirtuin 3 | 87.21% | 94.36% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 86.82% | 97.64% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 86.68% | 92.97% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.54% | 95.56% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 86.14% | 94.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.08% | 100.00% |
| CHEMBL4633 | P22001 | Voltage-gated potassium channel subunit Kv1.3 | 86.08% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.05% | 91.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.76% | 90.00% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 84.57% | 87.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.56% | 94.75% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 84.24% | 91.76% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 84.19% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.93% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.85% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.22% | 92.88% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.20% | 93.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.14% | 88.56% |
| CHEMBL1949 | P62937 | Cyclophilin A | 81.95% | 98.57% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.49% | 91.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.45% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.12% | 96.90% |
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 | 163195181 |
| LOTUS | LTS0069778 |
| wikiData | Q105132129 |