(4-Carboxy-4-hydroxycyclohexa-1,5-dien-1-yl)imino-methyl-oxidoazanium
| Internal ID | 2fbde515-6400-4b40-b07d-fcbef8cccf2c |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Alpha hydroxy acids and derivatives |
| IUPAC Name | (4-carboxy-4-hydroxycyclohexa-1,5-dien-1-yl)imino-methyl-oxidoazanium |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H10N2O4/c1-10(14)9-6-2-4-8(13,5-3-6)7(11)12/h2-4,13H,5H2,1H3,(H,11,12) |
| InChI Key | YFGIIIHIVNEFGG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H10N2O4 |
| Molecular Weight | 198.18 g/mol |
| Exact Mass | 198.06405680 g/mol |
| Topological Polar Surface Area (TPSA) | 98.60 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.24 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6909 | 69.09% |
| Caco-2 | + | 0.6274 | 62.74% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7194 | 71.94% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.9440 | 94.40% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9530 | 95.30% |
| P-glycoprotein inhibitior | - | 0.9825 | 98.25% |
| P-glycoprotein substrate | - | 0.8957 | 89.57% |
| CYP3A4 substrate | - | 0.5321 | 53.21% |
| CYP2C9 substrate | - | 0.7987 | 79.87% |
| CYP2D6 substrate | - | 0.8699 | 86.99% |
| CYP3A4 inhibition | - | 0.9167 | 91.67% |
| CYP2C9 inhibition | - | 0.8156 | 81.56% |
| CYP2C19 inhibition | - | 0.8285 | 82.85% |
| CYP2D6 inhibition | - | 0.9156 | 91.56% |
| CYP1A2 inhibition | - | 0.7370 | 73.70% |
| CYP2C8 inhibition | - | 0.9100 | 91.00% |
| CYP inhibitory promiscuity | - | 0.9574 | 95.74% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6321 | 63.21% |
| Carcinogenicity (trinary) | Non-required | 0.4392 | 43.92% |
| Eye corrosion | - | 0.9685 | 96.85% |
| Eye irritation | + | 0.8799 | 87.99% |
| Skin irritation | - | 0.6894 | 68.94% |
| Skin corrosion | - | 0.9208 | 92.08% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8233 | 82.33% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.8000 | 80.00% |
| skin sensitisation | - | 0.7995 | 79.95% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6711 | 67.11% |
| Acute Oral Toxicity (c) | III | 0.5641 | 56.41% |
| Estrogen receptor binding | - | 0.8521 | 85.21% |
| Androgen receptor binding | - | 0.6242 | 62.42% |
| Thyroid receptor binding | - | 0.7792 | 77.92% |
| Glucocorticoid receptor binding | - | 0.7496 | 74.96% |
| Aromatase binding | - | 0.8884 | 88.84% |
| PPAR gamma | - | 0.6700 | 67.00% |
| Honey bee toxicity | - | 0.9478 | 94.78% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.3723 | 37.23% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.36% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.40% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.58% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.59% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.26% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.32% | 98.95% |
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 | 163190329 |
| LOTUS | LTS0108038 |
| wikiData | Q105347573 |