2-[(E)-2-[(2R,3R)-2-(diaminomethylideneamino)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine
| Internal ID | 072f11da-a9da-4728-8049-09c92f54b03e |
| Taxonomy | Organoheterocyclic compounds > Benzodioxanes > Phenylbenzodioxanes > Phenylbenzo-1,4-dioxanes |
| IUPAC Name | 2-[(E)-2-[(2R,3R)-2-(diaminomethylideneamino)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine |
| SMILES (Canonical) | C1=CC2=C(C=C1C=CN=C(N)N)OC(C(O2)N=C(N)N)C3=CC(=C(C=C3)O)O |
| SMILES (Isomeric) | C1=CC2=C(C=C1/C=C/N=C(N)N)O[C@@H]([C@@H](O2)N=C(N)N)C3=CC(=C(C=C3)O)O |
| InChI | InChI=1S/C18H20N6O4/c19-17(20)23-6-5-9-1-4-13-14(7-9)27-15(16(28-13)24-18(21)22)10-2-3-11(25)12(26)8-10/h1-8,15-16,25-26H,(H4,19,20,23)(H4,21,22,24)/b6-5+/t15-,16-/m1/s1 |
| InChI Key | MCLIKJGPKULDHY-DOOVEFGSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H20N6O4 |
| Molecular Weight | 384.40 g/mol |
| Exact Mass | 384.15460314 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of 2-[(E)-2-[(2R,3R)-2-(diaminomethylideneamino)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine](https://plantaedb.com/storage/docs/compounds/2023/11/a96730e0-860e-11ee-be64-b33062a6994c.jpg "2D Structure of 2-[(E)-2-[(2R,3R)-2-(diaminomethylideneamino)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.64% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.61% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.59% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.86% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.44% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.64% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.29% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 84.32% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.21% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 84.09% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.90% | 94.45% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 81.94% | 97.88% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.23% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.04% | 99.15% |
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.
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| There are no matching plants. |
| PubChem | 24857942 |
| LOTUS | LTS0223540 |
| wikiData | Q105161277 |