2-Carbamoyl-3-hydroxy-6-methoxy-5-methyl-4-prop-1-enylbenzoic acid
| Internal ID | 264a2a26-9762-477b-bcf5-4c2c7d1ddb2c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > O-methoxybenzoic acids and derivatives |
| IUPAC Name | 2-carbamoyl-3-hydroxy-6-methoxy-5-methyl-4-prop-1-enylbenzoic acid |
| SMILES (Canonical) | CC=CC1=C(C(=C(C(=C1O)C(=O)N)C(=O)O)OC)C |
| SMILES (Isomeric) | CC=CC1=C(C(=C(C(=C1O)C(=O)N)C(=O)O)OC)C |
| InChI | InChI=1S/C13H15NO5/c1-4-5-7-6(2)11(19-3)9(13(17)18)8(10(7)15)12(14)16/h4-5,15H,1-3H3,(H2,14,16)(H,17,18) |
| InChI Key | UOIRNFVLBXIGKH-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H15NO5 |
| Molecular Weight | 265.26 g/mol |
| Exact Mass | 265.09502258 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.54 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9336 | 93.36% |
| Caco-2 | - | 0.6968 | 69.68% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7286 | 72.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8748 | 87.48% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8775 | 87.75% |
| P-glycoprotein inhibitior | - | 0.8708 | 87.08% |
| P-glycoprotein substrate | - | 0.8835 | 88.35% |
| CYP3A4 substrate | - | 0.5645 | 56.45% |
| CYP2C9 substrate | - | 0.6193 | 61.93% |
| CYP2D6 substrate | - | 0.8748 | 87.48% |
| CYP3A4 inhibition | - | 0.7947 | 79.47% |
| CYP2C9 inhibition | - | 0.9357 | 93.57% |
| CYP2C19 inhibition | - | 0.9373 | 93.73% |
| CYP2D6 inhibition | - | 0.9105 | 91.05% |
| CYP1A2 inhibition | - | 0.9207 | 92.07% |
| CYP2C8 inhibition | - | 0.6892 | 68.92% |
| CYP inhibitory promiscuity | - | 0.9594 | 95.94% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7435 | 74.35% |
| Carcinogenicity (trinary) | Non-required | 0.5722 | 57.22% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | + | 0.5370 | 53.70% |
| Skin irritation | - | 0.8943 | 89.43% |
| Skin corrosion | - | 0.9792 | 97.92% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6042 | 60.42% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9306 | 93.06% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8134 | 81.34% |
| Acute Oral Toxicity (c) | III | 0.7814 | 78.14% |
| Estrogen receptor binding | + | 0.7089 | 70.89% |
| Androgen receptor binding | - | 0.7474 | 74.74% |
| Thyroid receptor binding | - | 0.7175 | 71.75% |
| Glucocorticoid receptor binding | + | 0.7557 | 75.57% |
| Aromatase binding | - | 0.6161 | 61.61% |
| PPAR gamma | + | 0.6214 | 62.14% |
| Honey bee toxicity | - | 0.9383 | 93.83% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.8296 | 82.96% |
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 | 92.72% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.43% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.92% | 96.95% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.37% | 94.42% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.35% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.70% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.51% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.01% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.34% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.03% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 80.76% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85126570 |
| LOTUS | LTS0177780 |
| wikiData | Q104198468 |