4'-Methoxyvulpinic acid
| Internal ID | ff460f6a-92ff-434b-89d6-471cde6d44fb |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | methyl (2Z)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetate |
| SMILES (Canonical) | COC1=CC=C(C=C1)C2=C(C(=C(C3=CC=CC=C3)C(=O)OC)OC2=O)O |
| SMILES (Isomeric) | COC1=CC=C(C=C1)C2=C(/C(=C(\C3=CC=CC=C3)/C(=O)OC)/OC2=O)O |
| InChI | InChI=1S/C20H16O6/c1-24-14-10-8-13(9-11-14)15-17(21)18(26-20(15)23)16(19(22)25-2)12-6-4-3-5-7-12/h3-11,21H,1-2H3/b18-16- |
| InChI Key | KXQKSBAGVQMQSN-VLGSPTGOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H16O6 |
| Molecular Weight | 352.30 g/mol |
| Exact Mass | 352.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.11 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 481-64-1 |
| CHEBI:144195 |
| alpha-(3-Hydroxy-4-(4-methoxyphenyl)-5-oxo-2(5H)furanylidene)benzeneacetic acid methyl ester |
| delta(sup 2(5H),alpha)-Furanacetic acid, 3-hydroxy-4-(p-methoxyphenyl)-5-oxo-alpha-phenyl-, methyl ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9866 | 98.66% |
| Caco-2 | + | 0.6987 | 69.87% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8242 | 82.42% |
| OATP2B1 inhibitior | - | 0.8610 | 86.10% |
| OATP1B1 inhibitior | + | 0.9365 | 93.65% |
| OATP1B3 inhibitior | + | 0.8758 | 87.58% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7775 | 77.75% |
| P-glycoprotein inhibitior | + | 0.8146 | 81.46% |
| P-glycoprotein substrate | - | 0.9324 | 93.24% |
| CYP3A4 substrate | + | 0.5203 | 52.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8768 | 87.68% |
| CYP3A4 inhibition | - | 0.6955 | 69.55% |
| CYP2C9 inhibition | - | 0.5762 | 57.62% |
| CYP2C19 inhibition | + | 0.7340 | 73.40% |
| CYP2D6 inhibition | - | 0.9132 | 91.32% |
| CYP1A2 inhibition | - | 0.5138 | 51.38% |
| CYP2C8 inhibition | + | 0.5768 | 57.68% |
| CYP inhibitory promiscuity | + | 0.8313 | 83.13% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8682 | 86.82% |
| Carcinogenicity (trinary) | Danger | 0.6690 | 66.90% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | + | 0.6673 | 66.73% |
| Skin irritation | - | 0.7786 | 77.86% |
| Skin corrosion | - | 0.9716 | 97.16% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6096 | 60.96% |
| Micronuclear | + | 0.7959 | 79.59% |
| Hepatotoxicity | - | 0.6467 | 64.67% |
| skin sensitisation | - | 0.8377 | 83.77% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6523 | 65.23% |
| Acute Oral Toxicity (c) | III | 0.5399 | 53.99% |
| Estrogen receptor binding | + | 0.7543 | 75.43% |
| Androgen receptor binding | + | 0.8531 | 85.31% |
| Thyroid receptor binding | + | 0.5295 | 52.95% |
| Glucocorticoid receptor binding | + | 0.7693 | 76.93% |
| Aromatase binding | - | 0.5444 | 54.44% |
| PPAR gamma | + | 0.6594 | 65.94% |
| Honey bee toxicity | - | 0.9329 | 93.29% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9927 | 99.27% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.20% | 90.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 96.04% | 87.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.89% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.83% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 94.22% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.08% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.98% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.13% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.16% | 98.95% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 90.01% | 81.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.89% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.73% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.62% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.66% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.30% | 94.00% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 81.21% | 89.23% |
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 | 54684142 |
| LOTUS | LTS0110704 |
| wikiData | Q76728431 |