methyl (Z,4Z)-4-(5,6-dihydroxy-2-oxo-1-benzofuran-3-ylidene)-4-hydroxybut-2-enoate
| Internal ID | 7d1a84d6-ddf3-4d82-b331-00852dbe50cc |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | methyl (Z,4Z)-4-(5,6-dihydroxy-2-oxo-1-benzofuran-3-ylidene)-4-hydroxybut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H10O7/c1-19-11(17)3-2-7(14)12-6-4-8(15)9(16)5-10(6)20-13(12)18/h2-5,14-16H,1H3/b3-2-,12-7- |
| InChI Key | KMDRFFVKFCAYPX-KVQNYADJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H10O7 |
| Molecular Weight | 278.21 g/mol |
| Exact Mass | 278.04265265 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.02 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9803 | 98.03% |
| Caco-2 | - | 0.6020 | 60.20% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7190 | 71.90% |
| OATP2B1 inhibitior | - | 0.7117 | 71.17% |
| OATP1B1 inhibitior | + | 0.8960 | 89.60% |
| OATP1B3 inhibitior | + | 0.9748 | 97.48% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8513 | 85.13% |
| P-glycoprotein inhibitior | - | 0.9396 | 93.96% |
| P-glycoprotein substrate | - | 0.9390 | 93.90% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8035 | 80.35% |
| CYP2D6 substrate | - | 0.8799 | 87.99% |
| CYP3A4 inhibition | - | 0.8559 | 85.59% |
| CYP2C9 inhibition | + | 0.5910 | 59.10% |
| CYP2C19 inhibition | + | 0.6564 | 65.64% |
| CYP2D6 inhibition | - | 0.9311 | 93.11% |
| CYP1A2 inhibition | + | 0.7156 | 71.56% |
| CYP2C8 inhibition | - | 0.7301 | 73.01% |
| CYP inhibitory promiscuity | - | 0.5264 | 52.64% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9183 | 91.83% |
| Carcinogenicity (trinary) | Non-required | 0.3763 | 37.63% |
| Eye corrosion | - | 0.9493 | 94.93% |
| Eye irritation | + | 0.9390 | 93.90% |
| Skin irritation | - | 0.6063 | 60.63% |
| Skin corrosion | - | 0.9245 | 92.45% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7597 | 75.97% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5927 | 59.27% |
| skin sensitisation | - | 0.7110 | 71.10% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6986 | 69.86% |
| Acute Oral Toxicity (c) | III | 0.3794 | 37.94% |
| Estrogen receptor binding | + | 0.8357 | 83.57% |
| Androgen receptor binding | + | 0.8198 | 81.98% |
| Thyroid receptor binding | + | 0.6297 | 62.97% |
| Glucocorticoid receptor binding | + | 0.8430 | 84.30% |
| Aromatase binding | + | 0.6308 | 63.08% |
| PPAR gamma | + | 0.5729 | 57.29% |
| Honey bee toxicity | - | 0.8796 | 87.96% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9740 | 97.40% |
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 | 99.19% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.91% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.51% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.92% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.10% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.63% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.04% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.68% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.58% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.58% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.26% | 96.09% |
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 | 56957477 |
| LOTUS | LTS0011773 |
| wikiData | Q105142938 |