2-[3-(Diaminomethylideneamino)-2,4-bis(3,4-dihydroxyphenyl)cyclobutyl]guanidine
| Internal ID | 1435ae0d-d461-4a78-a78a-1e4f1bbdfae8 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Catechols |
| IUPAC Name | 2-[3-(diaminomethylideneamino)-2,4-bis(3,4-dihydroxyphenyl)cyclobutyl]guanidine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H22N6O4/c19-17(20)23-15-13(7-1-3-9(25)11(27)5-7)16(24-18(21)22)14(15)8-2-4-10(26)12(28)6-8/h1-6,13-16,25-28H,(H4,19,20,23)(H4,21,22,24) |
| InChI Key | NYOYWIICDNSMQT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H22N6O4 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.17025320 g/mol |
| Topological Polar Surface Area (TPSA) | 210.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -0.33 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-[3-(Diaminomethylideneamino)-2,4-bis(3,4-dihydroxyphenyl)cyclobutyl]guanidine](https://plantaedb.com/storage/docs/compounds/2023/11/2-3-diaminomethylideneamino-24-bis34-dihydroxyphenylcyclobutylguanidine.jpg "2D Structure of 2-[3-(Diaminomethylideneamino)-2,4-bis(3,4-dihydroxyphenyl)cyclobutyl]guanidine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9330 | 93.30% |
| Caco-2 | - | 0.7039 | 70.39% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6093 | 60.93% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.9689 | 96.89% |
| OATP1B3 inhibitior | + | 0.9437 | 94.37% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8859 | 88.59% |
| P-glycoprotein inhibitior | - | 0.7055 | 70.55% |
| P-glycoprotein substrate | - | 0.9417 | 94.17% |
| CYP3A4 substrate | - | 0.7225 | 72.25% |
| CYP2C9 substrate | - | 0.7850 | 78.50% |
| CYP2D6 substrate | - | 0.7121 | 71.21% |
| CYP3A4 inhibition | - | 0.7480 | 74.80% |
| CYP2C9 inhibition | - | 0.7471 | 74.71% |
| CYP2C19 inhibition | - | 0.7434 | 74.34% |
| CYP2D6 inhibition | - | 0.9018 | 90.18% |
| CYP1A2 inhibition | - | 0.5827 | 58.27% |
| CYP2C8 inhibition | - | 0.7451 | 74.51% |
| CYP inhibitory promiscuity | - | 0.7312 | 73.12% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6323 | 63.23% |
| Carcinogenicity (trinary) | Non-required | 0.5732 | 57.32% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.6860 | 68.60% |
| Skin irritation | - | 0.7573 | 75.73% |
| Skin corrosion | - | 0.9000 | 90.00% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6191 | 61.91% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7072 | 70.72% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7268 | 72.68% |
| Acute Oral Toxicity (c) | III | 0.5560 | 55.60% |
| Estrogen receptor binding | + | 0.7529 | 75.29% |
| Androgen receptor binding | + | 0.6792 | 67.92% |
| Thyroid receptor binding | + | 0.6964 | 69.64% |
| Glucocorticoid receptor binding | + | 0.7238 | 72.38% |
| Aromatase binding | + | 0.8920 | 89.20% |
| PPAR gamma | + | 0.7785 | 77.85% |
| Honey bee toxicity | - | 0.8791 | 87.91% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9176 | 91.76% |
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 | 98.89% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.86% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.33% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.42% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.09% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.27% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.77% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 24857943 |
| LOTUS | LTS0202020 |
| wikiData | Q105187614 |