Cabanillasin
| Internal ID | 65d09d2c-b432-44b8-8fb3-52565184848e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > Acetamides |
| IUPAC Name | N-[N'-[4-[[amino-[4-[[amino-[4-[[N'-(4-aminobutyl)carbamimidoyl]amino]butylamino]methylidene]amino]butylamino]methylidene]amino]butyl]carbamimidoyl]acetamide |
| SMILES (Canonical) | CC(=O)NC(=NCCCCN=C(N)NCCCCN=C(N)NCCCCNC(=NCCCCN)N)N |
| SMILES (Isomeric) | CC(=O)NC(=NCCCCN=C(N)NCCCCN=C(N)NCCCCNC(=NCCCCN)N)N |
| InChI | InChI=1S/C22H49N13O/c1-18(36)35-22(27)34-17-9-8-16-33-21(26)32-15-7-6-14-31-20(25)30-13-5-4-12-29-19(24)28-11-3-2-10-23/h2-17,23H2,1H3,(H3,24,28,29)(H3,25,30,31)(H3,26,32,33)(H3,27,34,35,36) |
| InChI Key | XGUDPXVVHRTYBT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H49N13O |
| Molecular Weight | 511.70 g/mol |
| Exact Mass | 511.41830324 g/mol |
| Topological Polar Surface Area (TPSA) | 245.00 Ų |
| XlogP | -2.10 |
| SCHEMBL10017869 |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.63% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.21% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.44% | 97.21% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.91% | 87.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.63% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.46% | 98.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.54% | 98.59% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.05% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.60% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.06% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.89% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.61% | 83.82% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.03% | 97.29% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.04% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.44% | 90.71% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.07% | 94.00% |
| CHEMBL2185 | Q96GD4 | Serine/threonine-protein kinase Aurora-B | 80.87% | 96.80% |
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 | 57384166 |
| LOTUS | LTS0034952 |
| wikiData | Q75057792 |