7-[(4S,6R,10S)-11-[4-(diaminomethylideneamino)butoxycarbonyl]-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),8-dien-6-yl]heptyl (1S,6S,10R)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxylate
| Internal ID | 369227e1-80ec-462f-8105-5142a73b1ddc |
| Taxonomy | Organoheterocyclic compounds > Diazinanes |
| IUPAC Name | 7-[(4S,6R,10S)-11-[4-(diaminomethylideneamino)butoxycarbonyl]-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),8-dien-6-yl]heptyl (1S,6S,10R)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H67N9O4/c1-4-5-6-8-11-16-29-25-31-18-20-33-35(27(2)45-40(47-29)49(31)33)37(51)53-23-14-10-7-9-12-17-30-26-32-19-21-34-36(28(3)46-41(48-30)50(32)34)38(52)54-24-15-13-22-44-39(42)43/h27-32H,4-26H2,1-3H3,(H,45,47)(H,46,48)(H4,42,43,44)/t27-,28-,29+,30+,31-,32-/m0/s1 |
| InChI Key | LEKBWNKNEQMBQD-XPCOYVNDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C41H67N9O4 |
| Molecular Weight | 750.00 g/mol |
| Exact Mass | 749.53160165 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of 7-[(4S,6R,10S)-11-[4-(diaminomethylideneamino)butoxycarbonyl]-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),8-dien-6-yl]heptyl (1S,6S,10R)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/57e6dd60-8638-11ee-9255-1d60a5199da5.jpg "2D Structure of 7-[(4S,6R,10S)-11-[4-(diaminomethylideneamino)butoxycarbonyl]-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),8-dien-6-yl]heptyl (1S,6S,10R)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-4,7-diene-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 | 99.60% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.57% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.10% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.17% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.78% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.33% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.15% | 94.45% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 92.14% | 91.81% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.71% | 98.95% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 91.15% | 90.24% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.06% | 93.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.42% | 90.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.05% | 95.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.77% | 92.86% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 86.05% | 80.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.80% | 86.33% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.97% | 87.45% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 84.71% | 96.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.22% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.57% | 99.23% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.28% | 97.29% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.92% | 82.69% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.81% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.66% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.21% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.92% | 96.90% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.73% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.64% | 89.34% |
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 | 162847455 |
| LOTUS | LTS0221470 |
| wikiData | Q105150608 |