2-[3-[(1R,6R,7R,8S,9S,15S,16R,17S)-16-[2-(diaminomethylideneamino)ethyl]-15,17-dihydroxy-7,8-bis(4-hydroxyphenyl)-4,11,14,18-tetraoxo-2,5,10,13-tetrazatricyclo[13.3.0.06,9]octadecan-17-yl]propyl]guanidine
| Internal ID | f0e2a20f-25b6-46dd-a755-e48f711781c1 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | 2-[3-[(1R,6R,7R,8S,9S,15S,16R,17S)-16-[2-(diaminomethylideneamino)ethyl]-15,17-dihydroxy-7,8-bis(4-hydroxyphenyl)-4,11,14,18-tetraoxo-2,5,10,13-tetrazatricyclo[13.3.0.06,9]octadecan-17-yl]propyl]guanidine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H44N10O8/c34-30(35)38-12-1-11-32(50)20(10-13-39-31(36)37)33(51)27(28(32)48)40-14-21(46)42-25-23(16-2-6-18(44)7-3-16)24(17-4-8-19(45)9-5-17)26(25)43-22(47)15-41-29(33)49/h2-9,20,23-27,40,44-45,50-51H,1,10-15H2,(H,41,49)(H,42,46)(H,43,47)(H4,34,35,38)(H4,36,37,39)/t20-,23+,24-,25-,26+,27+,32+,33+/m1/s1 |
| InChI Key | QFZWTRIATPJVAF-ROVJCKOLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H44N10O8 |
| Molecular Weight | 708.80 g/mol |
| Exact Mass | 708.33435840 g/mol |
| Topological Polar Surface Area (TPSA) | 326.00 Ų |
| XlogP | -3.40 |
| There are no found synonyms. |
![2D Structure of 2-[3-[(1R,6R,7R,8S,9S,15S,16R,17S)-16-[2-(diaminomethylideneamino)ethyl]-15,17-dihydroxy-7,8-bis(4-hydroxyphenyl)-4,11,14,18-tetraoxo-2,5,10,13-tetrazatricyclo[13.3.0.06,9]octadecan-17-yl]propyl]guanidine](https://plantaedb.com/storage/docs/compounds/2023/11/eb1b0640-85af-11ee-a1de-a7ace3fe288f.jpg "2D Structure of 2-[3-[(1R,6R,7R,8S,9S,15S,16R,17S)-16-[2-(diaminomethylideneamino)ethyl]-15,17-dihydroxy-7,8-bis(4-hydroxyphenyl)-4,11,14,18-tetraoxo-2,5,10,13-tetrazatricyclo[13.3.0.06,9]octadecan-17-yl]propyl]guanidine")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.57% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.33% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.17% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.16% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.48% | 83.82% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.00% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.29% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.55% | 95.89% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 90.26% | 91.38% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.73% | 98.59% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.88% | 83.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.56% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.33% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.33% | 98.03% |
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 | 162817184 |
| LOTUS | LTS0212553 |
| wikiData | Q105219869 |