Convolvulanic acid B
| Internal ID | f27e8408-e9a4-41bc-af9d-5239b526b85f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Phthalic acid and derivatives > M-phthalic acid and derivatives |
| IUPAC Name | 7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H10O5/c1-5-3-6(10(12)13)7-4-16-11(14)8(7)9(5)15-2/h3H,4H2,1-2H3,(H,12,13) |
| InChI Key | LEHYHKDJJLQWJA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H10O5 |
| Molecular Weight | 222.19 g/mol |
| Exact Mass | 222.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.37 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 479-14-1 |
| 1,3-Dihydro-7-methoxy-6-methoxy-1-oxo-4-isobenzofurancarboxylic acid |
| 4-Isobenzofurancarboxylic acid, 1,3-dihydro-7-methoxy-6-methoxy-1-oxo- |
| SCHEMBL9727071 |
| DTXSID90197317 |
| CHEBI:216688 |
| 7-methoxy-6-methyl-1-oxo-1,3-dihydro-2-benzofuran-4-carboxylic acid |
| 7-methoxy-6-methyl-1-oxo-3H-2-benzouran-4-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9770 | 97.70% |
| Caco-2 | + | 0.5140 | 51.40% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7480 | 74.80% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.9656 | 96.56% |
| OATP1B3 inhibitior | + | 0.9670 | 96.70% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9645 | 96.45% |
| P-glycoprotein inhibitior | - | 0.9556 | 95.56% |
| P-glycoprotein substrate | - | 0.9661 | 96.61% |
| CYP3A4 substrate | - | 0.6610 | 66.10% |
| CYP2C9 substrate | + | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8991 | 89.91% |
| CYP3A4 inhibition | - | 0.8719 | 87.19% |
| CYP2C9 inhibition | + | 0.8092 | 80.92% |
| CYP2C19 inhibition | - | 0.6801 | 68.01% |
| CYP2D6 inhibition | - | 0.9077 | 90.77% |
| CYP1A2 inhibition | + | 0.6666 | 66.66% |
| CYP2C8 inhibition | - | 0.8807 | 88.07% |
| CYP inhibitory promiscuity | - | 0.6840 | 68.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8743 | 87.43% |
| Carcinogenicity (trinary) | Non-required | 0.6101 | 61.01% |
| Eye corrosion | - | 0.9443 | 94.43% |
| Eye irritation | + | 0.9657 | 96.57% |
| Skin irritation | - | 0.7431 | 74.31% |
| Skin corrosion | - | 0.9571 | 95.71% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8027 | 80.27% |
| Micronuclear | + | 0.6474 | 64.74% |
| Hepatotoxicity | + | 0.7035 | 70.35% |
| skin sensitisation | - | 0.8046 | 80.46% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5882 | 58.82% |
| Acute Oral Toxicity (c) | II | 0.5157 | 51.57% |
| Estrogen receptor binding | - | 0.6423 | 64.23% |
| Androgen receptor binding | - | 0.6321 | 63.21% |
| Thyroid receptor binding | - | 0.8138 | 81.38% |
| Glucocorticoid receptor binding | - | 0.7221 | 72.21% |
| Aromatase binding | - | 0.6354 | 63.54% |
| PPAR gamma | - | 0.6577 | 65.77% |
| Honey bee toxicity | - | 0.9657 | 96.57% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.9000 | 90.00% |
| Fish aquatic toxicity | + | 0.9201 | 92.01% |
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 | 94.71% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.44% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.63% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.37% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.47% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.40% | 98.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.29% | 93.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 87.49% | 87.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.68% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.57% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.67% | 94.45% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.34% | 81.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.70% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.42% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.26% | 96.95% |
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 | 3083579 |
| LOTUS | LTS0199379 |
| wikiData | Q83070218 |