(2S)-2-[[(3S,9R,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-13-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid
| Internal ID | 6733d2d1-ffd7-498f-ad07-a746a69bc299 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (2S)-2-[[(3S,9R,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-13-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H67N7O11/c1-6-29(3)41-45(62)50-27-9-8-10-39(53-49(67)54-40(48(65)66)28-33-15-23-36(59)24-16-33)47(64)56(5)42(30(4)7-2)46(63)52-37(25-17-31-11-19-34(57)20-12-31)43(60)51-38(44(61)55-41)26-18-32-13-21-35(58)22-14-32/h11-16,19-24,29-30,37-42,57-59H,6-10,17-18,25-28H2,1-5H3,(H,50,62)(H,51,60)(H,52,63)(H,55,61)(H,65,66)(H2,53,54,67)/t29-,30-,37+,38?,39+,40-,41-,42-/m0/s1 |
| InChI Key | DWNZUXFPSQNUTK-JCORBDCESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H67N7O11 |
| Molecular Weight | 930.10 g/mol |
| Exact Mass | 929.48985598 g/mol |
| Topological Polar Surface Area (TPSA) | 276.00 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[[(3S,9R,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-13-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/da92e500-856d-11ee-8059-15f50b4ddbe1.jpg "2D Structure of (2S)-2-[[(3S,9R,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-13-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic 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 | 99.91% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.19% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.54% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.14% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.98% | 90.08% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.91% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.40% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.60% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.84% | 83.82% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.78% | 93.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.49% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.12% | 90.71% |
| CHEMBL268 | P43235 | Cathepsin K | 90.00% | 96.85% |
| CHEMBL3837 | P07711 | Cathepsin L | 88.29% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.75% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.88% | 97.25% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.48% | 97.64% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.49% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.35% | 95.00% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 82.30% | 96.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.07% | 97.14% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 81.98% | 91.23% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.48% | 99.35% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.69% | 99.17% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.65% | 94.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.49% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.31% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.24% | 90.00% |
| CHEMBL1808 | P12821 | Angiotensin-converting enzyme | 80.19% | 93.39% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.03% | 94.33% |
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 | 163190885 |
| LOTUS | LTS0207332 |
| wikiData | Q104990652 |