3-[(3R,6R,9R,18S,25R)-6-benzyl-3-[(2S)-butan-2-yl]-21-hydroxy-22-(2-hydroxy-5-phenylpentyl)-2,5,8,14,17,20,24-heptaoxo-1,4,7,13,16,19,23-heptazatricyclo[23.3.0.09,13]octacosan-18-yl]propanamide
| Internal ID | a4a064fa-9430-41ee-b5e5-38b3e56a9b2e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 3-[(3R,6R,9R,18S,25R)-6-benzyl-3-[(2S)-butan-2-yl]-21-hydroxy-22-(2-hydroxy-5-phenylpentyl)-2,5,8,14,17,20,24-heptaoxo-1,4,7,13,16,19,23-heptazatricyclo[23.3.0.09,13]octacosan-18-yl]propanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H64N8O10/c1-3-28(2)39-46(64)54-24-12-20-36(54)44(62)50-33(26-31(55)18-10-17-29-13-6-4-7-14-29)40(58)45(63)49-32(21-22-37(47)56)41(59)48-27-38(57)53-23-11-19-35(53)43(61)51-34(42(60)52-39)25-30-15-8-5-9-16-30/h4-9,13-16,28,31-36,39-40,55,58H,3,10-12,17-27H2,1-2H3,(H2,47,56)(H,48,59)(H,49,63)(H,50,62)(H,51,61)(H,52,60)/t28-,31?,32-,33?,34+,35+,36+,39+,40?/m0/s1 |
| InChI Key | UQSINWJOXDSXPH-WBLZNFDMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H64N8O10 |
| Molecular Weight | 889.00 g/mol |
| Exact Mass | 888.47454027 g/mol |
| Topological Polar Surface Area (TPSA) | 270.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of 3-[(3R,6R,9R,18S,25R)-6-benzyl-3-[(2S)-butan-2-yl]-21-hydroxy-22-(2-hydroxy-5-phenylpentyl)-2,5,8,14,17,20,24-heptaoxo-1,4,7,13,16,19,23-heptazatricyclo[23.3.0.09,13]octacosan-18-yl]propanamide](https://plantaedb.com/storage/docs/compounds/2023/11/08bcb8c0-85fb-11ee-8147-b7e948d89d60.jpg "2D Structure of 3-[(3R,6R,9R,18S,25R)-6-benzyl-3-[(2S)-butan-2-yl]-21-hydroxy-22-(2-hydroxy-5-phenylpentyl)-2,5,8,14,17,20,24-heptaoxo-1,4,7,13,16,19,23-heptazatricyclo[23.3.0.09,13]octacosan-18-yl]propanamide")
| 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 | 99.74% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.31% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.67% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.40% | 97.64% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.63% | 85.14% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 94.37% | 97.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.29% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.17% | 95.89% |
| CHEMBL4071 | P08311 | Cathepsin G | 93.93% | 94.64% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.95% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.81% | 93.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 91.65% | 94.66% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.33% | 91.11% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 91.22% | 96.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.13% | 95.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 90.70% | 82.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.55% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.24% | 96.47% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 88.61% | 95.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.45% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.74% | 93.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.25% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.50% | 99.18% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.97% | 90.08% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.51% | 98.33% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 85.47% | 92.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.36% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.20% | 82.69% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.03% | 94.45% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 81.61% | 87.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.47% | 93.56% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 80.44% | 96.03% |
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 | 163195431 |
| LOTUS | LTS0096202 |
| wikiData | Q105277432 |