Agaridin
| Internal ID | 6f7f9620-184c-478a-8fec-44969b832704 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | (4-hydroxyphenyl)iminosulfamic acid |
| SMILES (Canonical) | C1=CC(=CC=C1N=NS(=O)(=O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1N=NS(=O)(=O)O)O |
| InChI | InChI=1S/C6H6N2O4S/c9-6-3-1-5(2-4-6)7-8-13(10,11)12/h1-4,9H,(H,10,11,12) |
| InChI Key | ZHTKBMFMXLKWOJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C6H6N2O4S |
| Molecular Weight | 202.19 g/mol |
| Exact Mass | 202.00482785 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.28 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEBI:202991 |
| (4-hydroxyphenyl)iminosulamic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7507 | 75.07% |
| Caco-2 | + | 0.6678 | 66.78% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6883 | 68.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9080 | 90.80% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9375 | 93.75% |
| P-glycoprotein inhibitior | - | 0.9815 | 98.15% |
| P-glycoprotein substrate | - | 0.9759 | 97.59% |
| CYP3A4 substrate | - | 0.6979 | 69.79% |
| CYP2C9 substrate | - | 0.6200 | 62.00% |
| CYP2D6 substrate | - | 0.7620 | 76.20% |
| CYP3A4 inhibition | - | 0.9850 | 98.50% |
| CYP2C9 inhibition | - | 0.7840 | 78.40% |
| CYP2C19 inhibition | - | 0.7962 | 79.62% |
| CYP2D6 inhibition | - | 0.9153 | 91.53% |
| CYP1A2 inhibition | + | 0.6848 | 68.48% |
| CYP2C8 inhibition | - | 0.8840 | 88.40% |
| CYP inhibitory promiscuity | - | 0.9418 | 94.18% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.7020 | 70.20% |
| Carcinogenicity (trinary) | Non-required | 0.6868 | 68.68% |
| Eye corrosion | - | 0.8626 | 86.26% |
| Eye irritation | + | 0.9768 | 97.68% |
| Skin irritation | - | 0.7023 | 70.23% |
| Skin corrosion | - | 0.8415 | 84.15% |
| Ames mutagenesis | + | 0.5022 | 50.22% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8991 | 89.91% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.7302 | 73.02% |
| skin sensitisation | - | 0.8055 | 80.55% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5037 | 50.37% |
| Nephrotoxicity | + | 0.7614 | 76.14% |
| Acute Oral Toxicity (c) | III | 0.5256 | 52.56% |
| Estrogen receptor binding | - | 0.9140 | 91.40% |
| Androgen receptor binding | - | 0.5653 | 56.53% |
| Thyroid receptor binding | - | 0.7939 | 79.39% |
| Glucocorticoid receptor binding | - | 0.7607 | 76.07% |
| Aromatase binding | - | 0.8782 | 87.82% |
| PPAR gamma | - | 0.6502 | 65.02% |
| Honey bee toxicity | - | 0.8825 | 88.25% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6082 | 60.82% |
| Fish aquatic toxicity | + | 0.9480 | 94.80% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.91% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.79% | 91.11% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.06% | 93.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.17% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.98% | 94.73% |
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 | 356665 |
| LOTUS | LTS0212293 |
| wikiData | Q77374723 |