Arcyriarubin B 6-O-sulfate
| Internal ID | 5fe6955a-8371-40f9-92d1-6348015016f2 |
| Taxonomy | Organic acids and derivatives > Organic sulfuric acids and derivatives > Arylsulfates |
| IUPAC Name | [3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]-1H-indol-6-yl] hydrogen sulfate |
| SMILES (Canonical) | C1=CC=C2C(=C1)C(=CN2)C3=C(C(=O)NC3=O)C4=CNC5=C4C=CC(=C5)OS(=O)(=O)O |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C(=CN2)C3=C(C(=O)NC3=O)C4=CNC5=C4C=CC(=C5)OS(=O)(=O)O |
| InChI | InChI=1S/C20H13N3O6S/c24-19-17(13-8-21-15-4-2-1-3-11(13)15)18(20(25)23-19)14-9-22-16-7-10(5-6-12(14)16)29-30(26,27)28/h1-9,21-22H,(H,23,24,25)(H,26,27,28) |
| InChI Key | NGBRFUYDUQHTFT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H13N3O6S |
| Molecular Weight | 423.40 g/mol |
| Exact Mass | 423.05250632 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.40 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9237 | 92.37% |
| Caco-2 | - | 0.8452 | 84.52% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Plasma membrane | 0.6742 | 67.42% |
| OATP2B1 inhibitior | - | 0.7134 | 71.34% |
| OATP1B1 inhibitior | + | 0.9294 | 92.94% |
| OATP1B3 inhibitior | + | 0.9375 | 93.75% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8981 | 89.81% |
| P-glycoprotein inhibitior | - | 0.5869 | 58.69% |
| P-glycoprotein substrate | - | 0.8667 | 86.67% |
| CYP3A4 substrate | + | 0.6189 | 61.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8584 | 85.84% |
| CYP3A4 inhibition | - | 0.8387 | 83.87% |
| CYP2C9 inhibition | - | 0.6355 | 63.55% |
| CYP2C19 inhibition | - | 0.7225 | 72.25% |
| CYP2D6 inhibition | - | 0.8665 | 86.65% |
| CYP1A2 inhibition | - | 0.6350 | 63.50% |
| CYP2C8 inhibition | - | 0.6240 | 62.40% |
| CYP inhibitory promiscuity | - | 0.5554 | 55.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6922 | 69.22% |
| Carcinogenicity (trinary) | Non-required | 0.5954 | 59.54% |
| Eye corrosion | - | 0.9682 | 96.82% |
| Eye irritation | - | 0.9412 | 94.12% |
| Skin irritation | - | 0.7856 | 78.56% |
| Skin corrosion | - | 0.9097 | 90.97% |
| Ames mutagenesis | - | 0.5189 | 51.89% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6958 | 69.58% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8646 | 86.46% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5391 | 53.91% |
| Estrogen receptor binding | + | 0.7265 | 72.65% |
| Androgen receptor binding | + | 0.8805 | 88.05% |
| Thyroid receptor binding | - | 0.6196 | 61.96% |
| Glucocorticoid receptor binding | + | 0.7012 | 70.12% |
| Aromatase binding | + | 0.5466 | 54.66% |
| PPAR gamma | + | 0.7607 | 76.07% |
| Honey bee toxicity | - | 0.8074 | 80.74% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9833 | 98.33% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.47% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.43% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.02% | 95.56% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 93.57% | 92.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.37% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.68% | 94.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.46% | 94.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.02% | 98.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.01% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.21% | 98.03% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 86.87% | 97.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.57% | 89.00% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 86.56% | 96.47% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.45% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.83% | 94.45% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 82.75% | 81.14% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.48% | 96.67% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.82% | 83.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.95% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.90% | 94.75% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.77% | 91.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.58% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 16083195 |
| LOTUS | LTS0121643 |
| wikiData | Q75063191 |