2,4-Dihydroxy-6-(2-phenylethenyl)benzoic acid
| Internal ID | 840db733-0ed6-4aa6-83b5-dbe9d01d9526 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | 2,4-dihydroxy-6-(2-phenylethenyl)benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H12O4/c16-12-8-11(14(15(18)19)13(17)9-12)7-6-10-4-2-1-3-5-10/h1-9,16-17H,(H,18,19) |
| InChI Key | NYRISADACLJHMJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H12O4 |
| Molecular Weight | 256.25 g/mol |
| Exact Mass | 256.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9788 | 97.88% |
| Caco-2 | + | 0.8536 | 85.36% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7805 | 78.05% |
| OATP2B1 inhibitior | - | 0.7114 | 71.14% |
| OATP1B1 inhibitior | + | 0.9307 | 93.07% |
| OATP1B3 inhibitior | + | 0.9233 | 92.33% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.9838 | 98.38% |
| BSEP inhibitior | - | 0.6792 | 67.92% |
| P-glycoprotein inhibitior | - | 0.9228 | 92.28% |
| P-glycoprotein substrate | - | 0.9774 | 97.74% |
| CYP3A4 substrate | - | 0.6692 | 66.92% |
| CYP2C9 substrate | - | 0.6560 | 65.60% |
| CYP2D6 substrate | - | 0.8853 | 88.53% |
| CYP3A4 inhibition | + | 0.5460 | 54.60% |
| CYP2C9 inhibition | + | 0.7580 | 75.80% |
| CYP2C19 inhibition | + | 0.5749 | 57.49% |
| CYP2D6 inhibition | - | 0.9609 | 96.09% |
| CYP1A2 inhibition | - | 0.5665 | 56.65% |
| CYP2C8 inhibition | + | 0.6262 | 62.62% |
| CYP inhibitory promiscuity | + | 0.6173 | 61.73% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7699 | 76.99% |
| Carcinogenicity (trinary) | Non-required | 0.7158 | 71.58% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | + | 0.9833 | 98.33% |
| Skin irritation | + | 0.6671 | 66.71% |
| Skin corrosion | - | 0.9628 | 96.28% |
| Ames mutagenesis | - | 0.6637 | 66.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8261 | 82.61% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5298 | 52.98% |
| skin sensitisation | + | 0.8053 | 80.53% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.7302 | 73.02% |
| Estrogen receptor binding | + | 0.9655 | 96.55% |
| Androgen receptor binding | + | 0.8421 | 84.21% |
| Thyroid receptor binding | + | 0.6584 | 65.84% |
| Glucocorticoid receptor binding | + | 0.7975 | 79.75% |
| Aromatase binding | + | 0.9125 | 91.25% |
| PPAR gamma | + | 0.9293 | 92.93% |
| Honey bee toxicity | - | 0.9383 | 93.83% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9947 | 99.47% |
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 | 97.27% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 96.83% | 90.71% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.84% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.41% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.32% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.23% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.98% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.15% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.52% | 94.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.40% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.16% | 95.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.15% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.06% | 90.00% |
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 | 69713175 |
| LOTUS | LTS0225972 |
| wikiData | Q105187644 |