Aghardipeptin B
| Internal ID | b92c8cb2-9e3b-4d11-b8b1-583cb52b25db |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 6,18,24-tris(1H-indol-3-ylmethyl)-3-methyl-15-(2-methylpropyl)-21-propan-2-yl-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontane-2,5,8,14,17,20,23,26-octone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C57H69N11O8/c1-31(2)24-46-57(76)68-23-13-21-48(68)54(73)62-43(25-34-28-58-40-17-9-6-14-37(34)40)50(69)61-33(5)56(75)67-22-12-20-47(67)53(72)63-45(27-36-30-60-42-19-11-8-16-39(36)42)52(71)66-49(32(3)4)55(74)64-44(51(70)65-46)26-35-29-59-41-18-10-7-15-38(35)41/h6-11,14-19,28-33,43-49,58-60H,12-13,20-27H2,1-5H3,(H,61,69)(H,62,73)(H,63,72)(H,64,74)(H,65,70)(H,66,71) |
| InChI Key | GFHJBYMOXXILNJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C57H69N11O8 |
| Molecular Weight | 1036.20 g/mol |
| Exact Mass | 1035.53305820 g/mol |
| Topological Polar Surface Area (TPSA) | 263.00 Ų |
| XlogP | 6.00 |
| DTXSID301334877 |
| 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 | 99.73% | 98.95% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 99.24% | 96.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.35% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.57% | 90.08% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 97.01% | 92.97% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.01% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.52% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.47% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 96.02% | 88.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.85% | 96.09% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 95.37% | 90.71% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.43% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.99% | 97.09% |
| CHEMBL1949 | P62937 | Cyclophilin A | 93.04% | 98.57% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 92.93% | 92.12% |
| CHEMBL228 | P31645 | Serotonin transporter | 92.15% | 95.51% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.15% | 97.25% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.64% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.88% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 87.13% | 99.18% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.88% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.65% | 89.00% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 86.57% | 91.43% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 85.97% | 91.76% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.37% | 95.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.31% | 93.03% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.20% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.98% | 99.23% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.80% | 83.10% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.98% | 89.62% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.68% | 97.79% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.31% | 82.38% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.87% | 91.49% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.66% | 98.59% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.66% | 95.83% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73798207 |
| LOTUS | LTS0081894 |
| wikiData | Q104167113 |