[4-[(E)-2-[bis(methylsulfanyl)methylideneamino]ethenyl]phenyl] hydrogen sulfate
| Internal ID | b426875b-1701-4aba-afdb-fe4dc56fd1e3 |
| Taxonomy | Organic acids and derivatives > Organic sulfuric acids and derivatives > Arylsulfates > Phenylsulfates |
| IUPAC Name | [4-[(E)-2-[bis(methylsulfanyl)methylideneamino]ethenyl]phenyl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H13NO4S3/c1-17-11(18-2)12-8-7-9-3-5-10(6-4-9)16-19(13,14)15/h3-8H,1-2H3,(H,13,14,15)/b8-7+ |
| InChI Key | MQNPVMCYNHGNSQ-BQYQJAHWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H13NO4S3 |
| Molecular Weight | 319.40 g/mol |
| Exact Mass | 319.00067142 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.92 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [4-[(E)-2-[bis(methylsulfanyl)methylideneamino]ethenyl]phenyl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/4-e-2-bismethylsulfanylmethylideneaminoethenylphenyl-hydrogen-sulfate.jpg "2D Structure of [4-[(E)-2-[bis(methylsulfanyl)methylideneamino]ethenyl]phenyl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8750 | 87.50% |
| Caco-2 | + | 0.6351 | 63.51% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4862 | 48.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9516 | 95.16% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8545 | 85.45% |
| P-glycoprotein inhibitior | - | 0.9104 | 91.04% |
| P-glycoprotein substrate | - | 0.9565 | 95.65% |
| CYP3A4 substrate | - | 0.5300 | 53.00% |
| CYP2C9 substrate | + | 0.5649 | 56.49% |
| CYP2D6 substrate | - | 0.7755 | 77.55% |
| CYP3A4 inhibition | - | 0.8862 | 88.62% |
| CYP2C9 inhibition | - | 0.6609 | 66.09% |
| CYP2C19 inhibition | - | 0.5704 | 57.04% |
| CYP2D6 inhibition | - | 0.9126 | 91.26% |
| CYP1A2 inhibition | - | 0.5184 | 51.84% |
| CYP2C8 inhibition | - | 0.7947 | 79.47% |
| CYP inhibitory promiscuity | - | 0.7068 | 70.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.8165 | 81.65% |
| Carcinogenicity (trinary) | Non-required | 0.6200 | 62.00% |
| Eye corrosion | - | 0.6931 | 69.31% |
| Eye irritation | + | 0.6097 | 60.97% |
| Skin irritation | - | 0.7037 | 70.37% |
| Skin corrosion | - | 0.7886 | 78.86% |
| Ames mutagenesis | + | 0.5630 | 56.30% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5569 | 55.69% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6714 | 67.14% |
| skin sensitisation | - | 0.7813 | 78.13% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.8131 | 81.31% |
| Acute Oral Toxicity (c) | III | 0.4827 | 48.27% |
| Estrogen receptor binding | + | 0.5341 | 53.41% |
| Androgen receptor binding | + | 0.8079 | 80.79% |
| Thyroid receptor binding | + | 0.5333 | 53.33% |
| Glucocorticoid receptor binding | - | 0.6652 | 66.52% |
| Aromatase binding | + | 0.6169 | 61.69% |
| PPAR gamma | - | 0.6485 | 64.85% |
| Honey bee toxicity | - | 0.6818 | 68.18% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9650 | 96.50% |
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 |
|---|---|---|---|---|
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.79% | 96.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 95.75% | 83.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.53% | 95.56% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 92.83% | 92.51% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.88% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.71% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.55% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.19% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21672051 |
| LOTUS | LTS0179799 |
| wikiData | Q105170130 |