2-amino-5-(4-amino-5-carboxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-6-hydroxy-3-methoxybenzoic acid
| Internal ID | 4def9356-a774-4384-ac5e-825c66aa4be1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones |
| IUPAC Name | 2-amino-5-(4-amino-5-carboxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-6-hydroxy-3-methoxybenzoic acid |
| SMILES (Canonical) | COC1=C(C(=C(C(=C1)C2=CC(=O)C(=C(C2=O)C(=O)O)N)O)C(=O)O)N |
| SMILES (Isomeric) | COC1=C(C(=C(C(=C1)C2=CC(=O)C(=C(C2=O)C(=O)O)N)O)C(=O)O)N |
| InChI | InChI=1S/C15H12N2O8/c1-25-7-3-5(13(20)9(11(7)17)15(23)24)4-2-6(18)10(16)8(12(4)19)14(21)22/h2-3,20H,16-17H2,1H3,(H,21,22)(H,23,24) |
| InChI Key | JPIGYSPCEWSTHY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H12N2O8 |
| Molecular Weight | 348.26 g/mol |
| Exact Mass | 348.05936535 g/mol |
| Topological Polar Surface Area (TPSA) | 190.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | -0.49 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9562 | 95.62% |
| Caco-2 | - | 0.7365 | 73.65% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7443 | 74.43% |
| OATP2B1 inhibitior | - | 0.5672 | 56.72% |
| OATP1B1 inhibitior | + | 0.8615 | 86.15% |
| OATP1B3 inhibitior | + | 0.9463 | 94.63% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9838 | 98.38% |
| BSEP inhibitior | - | 0.8454 | 84.54% |
| P-glycoprotein inhibitior | - | 0.8422 | 84.22% |
| P-glycoprotein substrate | - | 0.6385 | 63.85% |
| CYP3A4 substrate | - | 0.5123 | 51.23% |
| CYP2C9 substrate | - | 0.6011 | 60.11% |
| CYP2D6 substrate | - | 0.8533 | 85.33% |
| CYP3A4 inhibition | - | 0.8600 | 86.00% |
| CYP2C9 inhibition | - | 0.6126 | 61.26% |
| CYP2C19 inhibition | - | 0.5796 | 57.96% |
| CYP2D6 inhibition | - | 0.8742 | 87.42% |
| CYP1A2 inhibition | - | 0.5549 | 55.49% |
| CYP2C8 inhibition | - | 0.6424 | 64.24% |
| CYP inhibitory promiscuity | + | 0.6062 | 60.62% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7143 | 71.43% |
| Carcinogenicity (trinary) | Non-required | 0.4706 | 47.06% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | + | 0.7076 | 70.76% |
| Skin irritation | - | 0.8741 | 87.41% |
| Skin corrosion | - | 0.9238 | 92.38% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7837 | 78.37% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8893 | 88.93% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5547 | 55.47% |
| Acute Oral Toxicity (c) | III | 0.5329 | 53.29% |
| Estrogen receptor binding | + | 0.7305 | 73.05% |
| Androgen receptor binding | + | 0.6633 | 66.33% |
| Thyroid receptor binding | - | 0.6649 | 66.49% |
| Glucocorticoid receptor binding | + | 0.7672 | 76.72% |
| Aromatase binding | - | 0.7485 | 74.85% |
| PPAR gamma | + | 0.7323 | 73.23% |
| Honey bee toxicity | - | 0.8692 | 86.92% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9648 | 96.48% |
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 | 96.81% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.46% | 95.56% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 94.02% | 94.42% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.73% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.02% | 86.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.81% | 90.20% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.49% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.70% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.23% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.65% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 80.54% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.42% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.32% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.10% | 95.89% |
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 | 636695 |
| LOTUS | LTS0062399 |
| wikiData | Q105132804 |