2-[[3-Butan-2-yl-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
| Internal ID | 78e3c32d-9dc0-447d-96ba-fc1b37946929 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 2-[[3-butan-2-yl-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid |
| SMILES (Canonical) | CCC(C)C1C(=O)NCCCCC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N1)CCC2=CC=C(C=C2)O)C)CCC3=CC=C(C=C3)O)C(C)C)NC(=O)NC(CCCN=C(N)N)C(=O)O |
| SMILES (Isomeric) | CCC(C)C1C(=O)NCCCCC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N1)CCC2=CC=C(C=C2)O)C)CCC3=CC=C(C=C3)O)C(C)C)NC(=O)NC(CCCN=C(N)N)C(=O)O |
| InChI | InChI=1S/C45H68N10O10/c1-6-27(4)37-40(60)48-24-8-7-10-32(51-45(65)52-34(43(63)64)11-9-25-49-44(46)47)38(58)53-36(26(2)3)41(61)50-33(22-16-28-12-18-30(56)19-13-28)42(62)55(5)35(39(59)54-37)23-17-29-14-20-31(57)21-15-29/h12-15,18-21,26-27,32-37,56-57H,6-11,16-17,22-25H2,1-5H3,(H,48,60)(H,50,61)(H,53,58)(H,54,59)(H,63,64)(H4,46,47,49)(H2,51,52,65) |
| InChI Key | FPSCSFRHCCJLDN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H68N10O10 |
| Molecular Weight | 909.10 g/mol |
| Exact Mass | 908.51198840 g/mol |
| Topological Polar Surface Area (TPSA) | 320.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of 2-[[3-Butan-2-yl-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/54db6730-855d-11ee-bdd5-2f3c7627c1c8.jpg "2D Structure of 2-[[3-Butan-2-yl-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid")
| 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 | 99.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.67% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.01% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.38% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 96.17% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.68% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.19% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.12% | 90.08% |
| CHEMBL236 | P41143 | Delta opioid receptor | 94.64% | 99.35% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.02% | 93.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 93.06% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.98% | 91.11% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.05% | 93.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.68% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.64% | 99.17% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 89.94% | 96.67% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 89.09% | 95.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.64% | 100.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 86.92% | 97.64% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.61% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.38% | 86.33% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 85.34% | 88.42% |
| CHEMBL268 | P43235 | Cathepsin K | 83.44% | 96.85% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.16% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.69% | 94.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 82.66% | 98.57% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.34% | 95.38% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 81.82% | 82.86% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.49% | 80.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.18% | 89.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.92% | 98.75% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.89% | 96.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.64% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.16% | 95.56% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.05% | 96.37% |
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.
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| There are no matching plants. |
| PubChem | 56664656 |
| LOTUS | LTS0098432 |
| wikiData | Q104166658 |