cyclo[Ala-Ile-Val-Gly-Tyr-Pro-Met-D-Thr]
| Internal ID | 5590f4a9-999a-40ab-8232-821be76aae47 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (3S,9S,12S,15S,18R,21S,24S)-12-[(2S)-butan-2-yl]-18-[(1S)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-15-methyl-21-(2-methylsulfanylethyl)-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)NC(C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C)C(C)O)CCSC)CC3=CC=C(C=C3)O)C(C)C |
| SMILES (Isomeric) | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)C)[C@H](C)O)CCSC)CC3=CC=C(C=C3)O)C(C)C |
| InChI | InChI=1S/C39H60N8O10S/c1-8-21(4)31-37(55)44-30(20(2)3)36(54)40-19-29(50)42-27(18-24-11-13-25(49)14-12-24)39(57)47-16-9-10-28(47)35(53)43-26(15-17-58-7)34(52)46-32(23(6)48)38(56)41-22(5)33(51)45-31/h11-14,20-23,26-28,30-32,48-49H,8-10,15-19H2,1-7H3,(H,40,54)(H,41,56)(H,42,50)(H,43,53)(H,44,55)(H,45,51)(H,46,52)/t21-,22-,23-,26-,27-,28-,30-,31-,32+/m0/s1 |
| InChI Key | VUONXKFMSHMZHX-YBHJFCMQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H60N8O10S |
| Molecular Weight | 833.00 g/mol |
| Exact Mass | 832.41531131 g/mol |
| Topological Polar Surface Area (TPSA) | 290.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of cyclo[Ala-Ile-Val-Gly-Tyr-Pro-Met-D-Thr]](https://plantaedb.com/storage/docs/compounds/2023/11/cycloala-ile-val-gly-tyr-pro-met-d-thr.jpg "2D Structure of cyclo[Ala-Ile-Val-Gly-Tyr-Pro-Met-D-Thr]")
| 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 | 99.85% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.35% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.63% | 96.09% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 98.34% | 96.69% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.09% | 90.08% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 96.24% | 99.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.65% | 94.45% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 95.07% | 82.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.72% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.34% | 95.93% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 93.30% | 90.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.29% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.06% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.60% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.48% | 91.11% |
| CHEMBL4633 | P22001 | Voltage-gated potassium channel subunit Kv1.3 | 91.28% | 100.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.11% | 97.64% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 89.91% | 99.18% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 89.26% | 92.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.08% | 97.14% |
| CHEMBL4071 | P08311 | Cathepsin G | 87.72% | 94.64% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.58% | 97.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.15% | 95.56% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 87.10% | 97.64% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.84% | 94.75% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.27% | 100.00% |
| CHEMBL4461 | Q9NTG7 | NAD-dependent deacetylase sirtuin 3 | 86.13% | 94.36% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 85.74% | 97.50% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 85.41% | 91.76% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.98% | 93.40% |
| CHEMBL1949 | P62937 | Cyclophilin A | 84.65% | 98.57% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.61% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.16% | 95.89% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 83.94% | 94.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.71% | 88.56% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 81.82% | 87.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.63% | 90.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.92% | 96.90% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.70% | 95.50% |
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 | 163047141 |
| LOTUS | LTS0224814 |
| wikiData | Q105297344 |