7-[(1S,4S,6R,10R)-7-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-8-en-6-yl]heptyl (1S)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6,8-triene-5-carboxylate
| Internal ID | 5fb54b87-951c-4aa5-bc33-6a49f043a07b |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Hydropyrimidines |
| IUPAC Name | 7-[(1S,4S,6R,10R)-7-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-8-en-6-yl]heptyl (1S)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6,8-triene-5-carboxylate |
| SMILES (Canonical) | CCCCCCCC1CC2CCC3=C(C(=NC(=N1)N23)C)C(=O)OCCCCCCCC4CC5CCC6N5C(=NC(C6)C)N4O |
| SMILES (Isomeric) | CCCCCCCC1C[C@@H]2CCC3=C(C(=NC(=N1)N23)C)C(=O)OCCCCCCC[C@@H]4C[C@@H]5CC[C@@H]6N5C(=N[C@@H](C6)C)N4O |
| InChI | InChI=1S/C35H56N6O3/c1-4-5-6-8-11-14-26-22-28-18-19-31-32(25(3)37-34(38-26)40(28)31)33(42)44-20-13-10-7-9-12-15-30-23-29-17-16-27-21-24(2)36-35(39(27)29)41(30)43/h24,26-30,43H,4-23H2,1-3H3/t24-,26?,27+,28+,29+,30-/m1/s1 |
| InChI Key | NNMOCIQZSZKYEQ-WGJBBYDGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H56N6O3 |
| Molecular Weight | 608.90 g/mol |
| Exact Mass | 608.44138967 g/mol |
| Topological Polar Surface Area (TPSA) | 93.30 Ų |
| XlogP | 6.60 |
| There are no found synonyms. |
![2D Structure of 7-[(1S,4S,6R,10R)-7-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-8-en-6-yl]heptyl (1S)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6,8-triene-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/f0dce3a0-853f-11ee-b586-a16b4fe08ab8.jpg "2D Structure of 7-[(1S,4S,6R,10R)-7-hydroxy-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-8-en-6-yl]heptyl (1S)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,6,8-triene-5-carboxylate")
| 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 | 97.37% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.81% | 97.25% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 94.66% | 97.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.10% | 99.17% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 93.33% | 90.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.75% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.32% | 83.82% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.51% | 95.89% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 90.47% | 87.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.73% | 98.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.34% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.70% | 97.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.54% | 97.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.29% | 96.90% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.81% | 96.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.43% | 90.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.18% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.53% | 86.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.41% | 95.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.01% | 94.33% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 83.98% | 89.92% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.81% | 93.56% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.29% | 91.81% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.94% | 90.71% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.70% | 92.50% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 82.34% | 96.76% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.76% | 89.63% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.74% | 93.67% |
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 | 163186844 |
| LOTUS | LTS0084191 |
| wikiData | Q105182211 |