13-(Hydroxymethyl)-5-[[13-(hydroxymethyl)-9-methyl-11-oxo-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-5-yl]methyl]-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
| Internal ID | 98f95efb-1d43-42a4-80fb-56984e59e560 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides |
| IUPAC Name | 13-(hydroxymethyl)-5-[[13-(hydroxymethyl)-9-methyl-11-oxo-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-5-yl]methyl]-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H46N6O4/c1-18(2)32-34(44)38-24(16-42)12-22-14-36-30-20(7-9-26(28(22)30)40(32)5)11-21-8-10-27-29-23(15-37-31(21)29)13-25(17-43)39-35(45)33(19(3)4)41(27)6/h7-10,14-15,18-19,24-25,32-33,36-37,42-43H,11-13,16-17H2,1-6H3,(H,38,44)(H,39,45) |
| InChI Key | WWTFTXAQTQQCPQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H46N6O4 |
| Molecular Weight | 614.80 g/mol |
| Exact Mass | 614.35805397 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of 13-(Hydroxymethyl)-5-[[13-(hydroxymethyl)-9-methyl-11-oxo-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-5-yl]methyl]-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/f1f5b520-8664-11ee-a1ed-7bfdfb880f88.jpg "2D Structure of 13-(Hydroxymethyl)-5-[[13-(hydroxymethyl)-9-methyl-11-oxo-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-5-yl]methyl]-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.71% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.87% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 97.73% | 97.79% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.57% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.92% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.20% | 89.34% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.89% | 98.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.55% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.97% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.76% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.60% | 97.25% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 89.57% | 89.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.61% | 90.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.07% | 89.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.85% | 93.99% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.97% | 98.59% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.96% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.94% | 90.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.72% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.26% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.08% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.31% | 88.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.88% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.54% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.14% | 93.03% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 22966483 |
| LOTUS | LTS0125556 |
| wikiData | Q104200700 |