2-[[3-Benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-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 | 3cc45c86-3af0-4bae-a339-42bcd4aee120 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 2-[[3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-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) | CC1C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)NC(C(=O)N1C)CCC2=CC=C(C=C2)O)C(C)C)NC(=O)NC(CCCN=C(N)N)C(=O)O)CC3=CC=CC=C3 |
| SMILES (Isomeric) | CC1C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)NC(C(=O)N1C)CCC2=CC=C(C=C2)O)C(C)C)NC(=O)NC(CCCN=C(N)N)C(=O)O)CC3=CC=CC=C3 |
| InChI | InChI=1S/C41H60N10O9/c1-24(2)33-37(56)46-30(20-17-26-15-18-28(52)19-16-26)38(57)51(4)25(3)34(53)47-32(23-27-11-6-5-7-12-27)35(54)44-21-9-8-13-29(36(55)50-33)48-41(60)49-31(39(58)59)14-10-22-45-40(42)43/h5-7,11-12,15-16,18-19,24-25,29-33,52H,8-10,13-14,17,20-23H2,1-4H3,(H,44,54)(H,46,56)(H,47,53)(H,50,55)(H,58,59)(H4,42,43,45)(H2,48,49,60) |
| InChI Key | ZDOVFDLIJJGVQM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H60N10O9 |
| Molecular Weight | 837.00 g/mol |
| Exact Mass | 836.45447353 g/mol |
| Topological Polar Surface Area (TPSA) | 300.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of 2-[[3-Benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-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/2023/11/5c5780e0-83c6-11ee-b16a-252a4ec94382.jpg "2D Structure of 2-[[3-Benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-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 | 99.89% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.57% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.09% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.62% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.01% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.75% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.94% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.23% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.99% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.62% | 93.00% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 92.31% | 88.10% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.17% | 97.64% |
| CHEMBL236 | P41143 | Delta opioid receptor | 91.94% | 99.35% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.29% | 95.89% |
| CHEMBL204 | P00734 | Thrombin | 90.25% | 96.01% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.16% | 99.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.51% | 93.67% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.71% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.65% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.88% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.61% | 96.47% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.75% | 95.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 85.37% | 96.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.25% | 82.69% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 84.97% | 97.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 84.33% | 88.42% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.90% | 100.00% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 83.86% | 92.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 83.76% | 100.00% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 83.53% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.83% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.48% | 98.75% |
| CHEMBL268 | P43235 | Cathepsin K | 81.81% | 96.85% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 81.17% | 96.03% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 80.89% | 98.24% |
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.
| There are no matching plants. |
| PubChem | 54541585 |
| LOTUS | LTS0133349 |
| wikiData | Q104202312 |