2-[2-[3-(Diaminomethylideneamino)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine
| Internal ID | a31b96bf-3ffb-483a-adcf-b13f308f3420 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxanes > Phenylbenzodioxanes > Phenylbenzo-1,4-dioxanes |
| IUPAC Name | 2-[2-[3-(diaminomethylideneamino)-2-(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)C3=CC(=C(C=C3)O)O)N=C(N)N |
| SMILES (Isomeric) | C1=CC2=C(C=C1C=CN=C(N)N)OC(C(O2)C3=CC(=C(C=C3)O)O)N=C(N)N |
| InChI | InChI=1S/C18H20N6O4/c19-17(20)23-6-5-9-1-4-13-14(7-9)28-16(24-18(21)22)15(27-13)10-2-3-11(25)12(26)8-10/h1-8,15-16,25-26H,(H4,19,20,23)(H4,21,22,24) |
| InChI Key | POJHWMYSBBRFBZ-UHFFFAOYSA-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 |
| Atomic LogP (AlogP) | 0.45 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-[2-[3-(Diaminomethylideneamino)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine](https://plantaedb.com/storage/docs/compounds/2023/11/f2807680-86ca-11ee-b934-1f6226fc3d53.jpg "2D Structure of 2-[2-[3-(Diaminomethylideneamino)-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]guanidine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9018 | 90.18% |
| Caco-2 | - | 0.8099 | 80.99% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5283 | 52.83% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.9272 | 92.72% |
| OATP1B3 inhibitior | + | 0.9506 | 95.06% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.4789 | 47.89% |
| P-glycoprotein inhibitior | - | 0.5369 | 53.69% |
| P-glycoprotein substrate | - | 0.8736 | 87.36% |
| CYP3A4 substrate | - | 0.5118 | 51.18% |
| CYP2C9 substrate | - | 0.7980 | 79.80% |
| CYP2D6 substrate | - | 0.7403 | 74.03% |
| CYP3A4 inhibition | - | 0.8483 | 84.83% |
| CYP2C9 inhibition | - | 0.6956 | 69.56% |
| CYP2C19 inhibition | + | 0.5196 | 51.96% |
| CYP2D6 inhibition | - | 0.8714 | 87.14% |
| CYP1A2 inhibition | - | 0.5483 | 54.83% |
| CYP2C8 inhibition | + | 0.5452 | 54.52% |
| CYP inhibitory promiscuity | - | 0.8534 | 85.34% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6453 | 64.53% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9233 | 92.33% |
| Skin irritation | - | 0.7711 | 77.11% |
| Skin corrosion | - | 0.9397 | 93.97% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5133 | 51.33% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8229 | 82.29% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7689 | 76.89% |
| Acute Oral Toxicity (c) | III | 0.5314 | 53.14% |
| Estrogen receptor binding | + | 0.8629 | 86.29% |
| Androgen receptor binding | + | 0.6861 | 68.61% |
| Thyroid receptor binding | + | 0.7952 | 79.52% |
| Glucocorticoid receptor binding | + | 0.7848 | 78.48% |
| Aromatase binding | + | 0.8896 | 88.96% |
| PPAR gamma | + | 0.7570 | 75.70% |
| Honey bee toxicity | - | 0.7826 | 78.26% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.7112 | 71.12% |
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!
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| There are no matching plants. |
| PubChem | 74335142 |
| LOTUS | LTS0238145 |
| wikiData | Q105212440 |