2,4,4'-Trihydroxy-trans-stilbene
| Internal ID | fb1e6086-6956-4271-a9de-01d097944305 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | 4-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol |
| SMILES (Canonical) | C1=CC(=CC=C1C=CC2=C(C=C(C=C2)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1/C=C/C2=C(C=C(C=C2)O)O)O |
| InChI | InChI=1S/C14H12O3/c15-12-6-2-10(3-7-12)1-4-11-5-8-13(16)9-14(11)17/h1-9,15-17H/b4-1+ |
| InChI Key | IXJPPNJJWDTLQX-DAFODLJHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H12O3 |
| Molecular Weight | 228.24 g/mol |
| Exact Mass | 228.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| SCHEMBL1822477 |
| CHEMBL2260730 |
| ACon1_001132 |
| 2,4,4'-trihydroxy-trans-stilbene |
| NCGC00169646-01 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | + | 0.8919 | 89.19% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7179 | 71.79% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.8891 | 88.91% |
| OATP1B3 inhibitior | + | 0.9515 | 95.15% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9088 | 90.88% |
| BSEP inhibitior | - | 0.7999 | 79.99% |
| P-glycoprotein inhibitior | - | 0.9627 | 96.27% |
| P-glycoprotein substrate | - | 0.9616 | 96.16% |
| CYP3A4 substrate | - | 0.6913 | 69.13% |
| CYP2C9 substrate | - | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.6927 | 69.27% |
| CYP3A4 inhibition | + | 0.5258 | 52.58% |
| CYP2C9 inhibition | + | 0.9016 | 90.16% |
| CYP2C19 inhibition | + | 0.9136 | 91.36% |
| CYP2D6 inhibition | - | 0.8910 | 89.10% |
| CYP1A2 inhibition | + | 0.9256 | 92.56% |
| CYP2C8 inhibition | + | 0.5631 | 56.31% |
| CYP inhibitory promiscuity | + | 0.9223 | 92.23% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7172 | 71.72% |
| Carcinogenicity (trinary) | Non-required | 0.6321 | 63.21% |
| Eye corrosion | - | 0.9406 | 94.06% |
| Eye irritation | + | 0.9915 | 99.15% |
| Skin irritation | + | 0.7433 | 74.33% |
| Skin corrosion | - | 0.5519 | 55.19% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7234 | 72.34% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5801 | 58.01% |
| skin sensitisation | + | 0.9473 | 94.73% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6538 | 65.38% |
| Acute Oral Toxicity (c) | III | 0.6285 | 62.85% |
| Estrogen receptor binding | + | 0.8643 | 86.43% |
| Androgen receptor binding | + | 0.8190 | 81.90% |
| Thyroid receptor binding | + | 0.6193 | 61.93% |
| Glucocorticoid receptor binding | + | 0.7602 | 76.02% |
| Aromatase binding | + | 0.8383 | 83.83% |
| PPAR gamma | + | 0.9129 | 91.29% |
| Honey bee toxicity | - | 0.9088 | 90.88% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9835 | 98.35% |
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 | 98.03% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 97.20% | 90.71% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 96.52% | 98.35% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.35% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.59% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.95% | 86.33% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 87.26% | 89.49% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.18% | 91.49% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.02% | 91.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.94% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.01% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.20% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.55% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.25% | 93.40% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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