4,4'-Dimethoxyvulpinic acid
| Internal ID | 8ec222dc-17a9-4174-8b03-254283011754 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | methyl (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H18O7/c1-25-14-8-4-12(5-9-14)16-18(22)19(28-21(16)24)17(20(23)27-3)13-6-10-15(26-2)11-7-13/h4-11,22H,1-3H3/b19-17+ |
| InChI Key | VEJPFWDEGBXEMC-HTXNQAPBSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C21H18O7 |
| Molecular Weight | 382.40 g/mol |
| Exact Mass | 382.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.11 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| CHEMBL455874 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9861 | 98.61% |
| Caco-2 | + | 0.6656 | 66.56% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7983 | 79.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9365 | 93.65% |
| OATP1B3 inhibitior | + | 0.8340 | 83.40% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8494 | 84.94% |
| P-glycoprotein inhibitior | + | 0.8557 | 85.57% |
| P-glycoprotein substrate | - | 0.9152 | 91.52% |
| CYP3A4 substrate | + | 0.5296 | 52.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8768 | 87.68% |
| CYP3A4 inhibition | - | 0.6379 | 63.79% |
| CYP2C9 inhibition | - | 0.7471 | 74.71% |
| CYP2C19 inhibition | + | 0.6698 | 66.98% |
| CYP2D6 inhibition | - | 0.9391 | 93.91% |
| CYP1A2 inhibition | - | 0.6285 | 62.85% |
| CYP2C8 inhibition | + | 0.5964 | 59.64% |
| CYP inhibitory promiscuity | + | 0.7966 | 79.66% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8882 | 88.82% |
| Carcinogenicity (trinary) | Danger | 0.7114 | 71.14% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | + | 0.6512 | 65.12% |
| Skin irritation | - | 0.8066 | 80.66% |
| Skin corrosion | - | 0.9798 | 97.98% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5153 | 51.53% |
| Micronuclear | + | 0.7659 | 76.59% |
| Hepatotoxicity | - | 0.6217 | 62.17% |
| skin sensitisation | - | 0.8626 | 86.26% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.6655 | 66.55% |
| Acute Oral Toxicity (c) | III | 0.4840 | 48.40% |
| Estrogen receptor binding | + | 0.7989 | 79.89% |
| Androgen receptor binding | + | 0.8414 | 84.14% |
| Thyroid receptor binding | - | 0.5065 | 50.65% |
| Glucocorticoid receptor binding | + | 0.7314 | 73.14% |
| Aromatase binding | - | 0.5637 | 56.37% |
| PPAR gamma | + | 0.8248 | 82.48% |
| Honey bee toxicity | - | 0.9411 | 94.11% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9931 | 99.31% |
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 | 95.24% | 91.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 93.75% | 87.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.30% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.85% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.60% | 95.50% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 90.80% | 81.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.46% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.87% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.47% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.37% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.82% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.13% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.06% | 90.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.22% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.64% | 94.73% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.28% | 93.31% |
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 | 54718139 |
| LOTUS | LTS0030248 |
| wikiData | Q75057133 |