Convolvulanic acid A
| Internal ID | 25b4fde2-7e55-452a-8451-e474fd7bbbed |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Phthalic acid and derivatives > M-phthalic acid and derivatives |
| IUPAC Name | 3-hydroxy-7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H10O6/c1-4-3-5(9(12)13)6-7(8(4)16-2)11(15)17-10(6)14/h3,10,14H,1-2H3,(H,12,13) |
| InChI Key | NMTBHJJZDBPWDC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H10O6 |
| Molecular Weight | 238.19 g/mol |
| Exact Mass | 238.04773803 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.86 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 142309-47-5 |
| 3-Hydroxy-7-methoxy-6-methyl-1-oxo-1,3-dihydroisobenzofuran-4-carboxylic acid |
| SCHEMBL9727074 |
| DTXSID00931406 |
| 3-Hydroxy-7-methoxy-6-methyl-1-oxo-1,3-dihydro-2-benzofuran-4-carboxylic acid |
| 4-Isobenzofurancarboxylic acid, 1,3-dihydro-3-hydroxy-7-methoxy-6-methyl-1-oxo- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9778 | 97.78% |
| Caco-2 | - | 0.6616 | 66.16% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7782 | 77.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9126 | 91.26% |
| OATP1B3 inhibitior | + | 0.9342 | 93.42% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9682 | 96.82% |
| P-glycoprotein inhibitior | - | 0.9196 | 91.96% |
| P-glycoprotein substrate | - | 0.9620 | 96.20% |
| CYP3A4 substrate | - | 0.6127 | 61.27% |
| CYP2C9 substrate | + | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8929 | 89.29% |
| CYP3A4 inhibition | - | 0.9195 | 91.95% |
| CYP2C9 inhibition | - | 0.5238 | 52.38% |
| CYP2C19 inhibition | - | 0.7929 | 79.29% |
| CYP2D6 inhibition | - | 0.9060 | 90.60% |
| CYP1A2 inhibition | + | 0.6257 | 62.57% |
| CYP2C8 inhibition | - | 0.8653 | 86.53% |
| CYP inhibitory promiscuity | - | 0.7469 | 74.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8583 | 85.83% |
| Carcinogenicity (trinary) | Non-required | 0.5523 | 55.23% |
| Eye corrosion | - | 0.9156 | 91.56% |
| Eye irritation | + | 0.7077 | 70.77% |
| Skin irritation | - | 0.7014 | 70.14% |
| Skin corrosion | - | 0.9496 | 94.96% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8496 | 84.96% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6410 | 64.10% |
| skin sensitisation | - | 0.8649 | 86.49% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7520 | 75.20% |
| Acute Oral Toxicity (c) | II | 0.5805 | 58.05% |
| Estrogen receptor binding | - | 0.6047 | 60.47% |
| Androgen receptor binding | - | 0.6811 | 68.11% |
| Thyroid receptor binding | - | 0.6679 | 66.79% |
| Glucocorticoid receptor binding | - | 0.5784 | 57.84% |
| Aromatase binding | - | 0.7609 | 76.09% |
| PPAR gamma | - | 0.5948 | 59.48% |
| Honey bee toxicity | - | 0.9481 | 94.81% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | + | 0.9315 | 93.15% |
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 | 93.10% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.14% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.95% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.32% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.68% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.26% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.00% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.94% | 95.50% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.46% | 81.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.16% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.39% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.98% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.36% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.55% | 94.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.30% | 87.67% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.00% | 94.42% |
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 | 178650 |
| LOTUS | LTS0088068 |
| wikiData | Q77383491 |