(3R,6S,9R,12S,15R,18R)-12-benzyl-6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-18-methyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
| Internal ID | d11fa1a5-2764-4dfd-a3ef-d668be800e3f |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (3R,6S,9R,12S,15R,18R)-12-benzyl-6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-18-methyl-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H54N8O8/c1-22(2)33-39(55)45-29(18-25-12-7-6-8-13-25)37(53)48-34(23(3)4)40(56)46-31(21-49)38(54)44-30(19-26-20-42-28-15-10-9-14-27(26)28)36(52)41-17-11-16-32(50)43-24(5)35(51)47-33/h6-10,12-15,20,22-24,29-31,33-34,42,49H,11,16-19,21H2,1-5H3,(H,41,52)(H,43,50)(H,44,54)(H,45,55)(H,46,56)(H,47,51)(H,48,53)/t24-,29+,30-,31+,33-,34-/m1/s1 |
| InChI Key | DYUXTXRHHWGWDU-RNCACNLSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H54N8O8 |
| Molecular Weight | 774.90 g/mol |
| Exact Mass | 774.40646071 g/mol |
| Topological Polar Surface Area (TPSA) | 240.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
| 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 | 99.49% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.95% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.09% | 83.82% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.96% | 90.08% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 96.27% | 88.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.66% | 97.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.37% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.34% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.95% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.55% | 97.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.76% | 91.71% |
| CHEMBL1949 | P62937 | Cyclophilin A | 90.64% | 98.57% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.63% | 93.99% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.31% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.28% | 92.62% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 87.98% | 90.71% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.97% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.20% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.14% | 97.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.07% | 95.50% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 83.83% | 99.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.80% | 91.49% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.30% | 95.93% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 82.71% | 95.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.37% | 92.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.25% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.01% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.79% | 89.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.06% | 95.83% |
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 | 636495 |
| LOTUS | LTS0027004 |
| wikiData | Q105260630 |