cyclo[DL-Ala-bAla(2-Me,3-Et)-DL-OxiIle-Gly-DL-N(Me)xiIle-Gly-DL-N(Me)Val-DL-N(Me)Phe-DL-Ala-Unk]
| Internal ID | 5b903816-a921-45c4-aee2-df31b495fe6b |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 17-benzyl-2,8-di(butan-2-yl)-28-ethyl-7,13,16,20,22,22,25,29-octamethyl-14-propan-2-yl-1-oxa-4,7,10,13,16,19,24,27-octazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone |
| SMILES (Canonical) | CCC1C(C(=O)OC(C(=O)NCC(=O)N(C(C(=O)NCC(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)C(C(=O)NC(C(=O)N1)C)(C)C)C)CC2=CC=CC=C2)C)C(C)C)C)C(C)CC)C)C(C)CC)C |
| SMILES (Isomeric) | CCC1C(C(=O)OC(C(=O)NCC(=O)N(C(C(=O)NCC(=O)N(C(C(=O)N(C(C(=O)NC(C(=O)C(C(=O)NC(C(=O)N1)C)(C)C)C)CC2=CC=CC=C2)C)C(C)C)C)C(C)CC)C)C(C)CC)C |
| InChI | InChI=1S/C49H78N8O11/c1-16-28(6)39-44(63)50-25-36(58)56(14)38(27(4)5)46(65)55(13)35(24-33-22-20-19-21-23-33)43(62)52-31(9)41(60)49(11,12)48(67)53-32(10)42(61)54-34(18-3)30(8)47(66)68-40(29(7)17-2)45(64)51-26-37(59)57(39)15/h19-23,27-32,34-35,38-40H,16-18,24-26H2,1-15H3,(H,50,63)(H,51,64)(H,52,62)(H,53,67)(H,54,61) |
| InChI Key | FBFVXSBCWUNIQI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H78N8O11 |
| Molecular Weight | 955.20 g/mol |
| Exact Mass | 954.57900533 g/mol |
| Topological Polar Surface Area (TPSA) | 250.00 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Ala-bAla(2-Me,3-Et)-DL-OxiIle-Gly-DL-N(Me)xiIle-Gly-DL-N(Me)Val-DL-N(Me)Phe-DL-Ala-Unk]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-ala-bala2-me3-et-dl-oxiile-gly-dl-nmexiile-gly-dl-nmeval-dl-nmephe-dl-ala-unk.jpg "2D Structure of cyclo[DL-Ala-bAla(2-Me,3-Et)-DL-OxiIle-Gly-DL-N(Me)xiIle-Gly-DL-N(Me)Val-DL-N(Me)Phe-DL-Ala-Unk]")
| 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 | 99.22% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.60% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.74% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.50% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.41% | 85.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.39% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.14% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.03% | 98.59% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.54% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.72% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.21% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.14% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.99% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.29% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.11% | 94.73% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.89% | 85.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.26% | 97.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.86% | 95.89% |
| CHEMBL1949 | P62937 | Cyclophilin A | 81.09% | 98.57% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.20% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.17% | 96.47% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.05% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 56680787 |
| LOTUS | LTS0211837 |
| wikiData | Q104992609 |