Preracemosol B
| Internal ID | b0c919e1-0373-42ce-880e-c1c7b7e55b92 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | 3-[2-(7-hydroxy-2,2,8-trimethylchromen-5-yl)ethyl]benzene-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22O4/c1-12-17(22)11-14(15-9-10-20(2,3)24-19(12)15)8-7-13-5-4-6-16(21)18(13)23/h4-6,9-11,21-23H,7-8H2,1-3H3 |
| InChI Key | ODXGHQDOVZIDQZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H22O4 |
| Molecular Weight | 326.40 g/mol |
| Exact Mass | 326.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.08 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 3-[2-(7-hydroxy-2,2,8-trimethylchromen-5-yl)ethyl]benzene-1,2-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8913 | 89.13% |
| Caco-2 | + | 0.7729 | 77.29% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7389 | 73.89% |
| OATP2B1 inhibitior | - | 0.5730 | 57.30% |
| OATP1B1 inhibitior | + | 0.8672 | 86.72% |
| OATP1B3 inhibitior | + | 0.9688 | 96.88% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6340 | 63.40% |
| P-glycoprotein inhibitior | - | 0.6637 | 66.37% |
| P-glycoprotein substrate | - | 0.6201 | 62.01% |
| CYP3A4 substrate | + | 0.5698 | 56.98% |
| CYP2C9 substrate | + | 0.5986 | 59.86% |
| CYP2D6 substrate | + | 0.3633 | 36.33% |
| CYP3A4 inhibition | - | 0.8705 | 87.05% |
| CYP2C9 inhibition | - | 0.5392 | 53.92% |
| CYP2C19 inhibition | - | 0.5341 | 53.41% |
| CYP2D6 inhibition | - | 0.8572 | 85.72% |
| CYP1A2 inhibition | + | 0.6370 | 63.70% |
| CYP2C8 inhibition | + | 0.5904 | 59.04% |
| CYP inhibitory promiscuity | - | 0.5543 | 55.43% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6299 | 62.99% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | + | 0.6826 | 68.26% |
| Skin irritation | - | 0.7506 | 75.06% |
| Skin corrosion | - | 0.8627 | 86.27% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8119 | 81.19% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7327 | 73.27% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8237 | 82.37% |
| Acute Oral Toxicity (c) | III | 0.5870 | 58.70% |
| Estrogen receptor binding | + | 0.9312 | 93.12% |
| Androgen receptor binding | + | 0.7811 | 78.11% |
| Thyroid receptor binding | + | 0.8082 | 80.82% |
| Glucocorticoid receptor binding | + | 0.8473 | 84.73% |
| Aromatase binding | + | 0.6199 | 61.99% |
| PPAR gamma | + | 0.8012 | 80.12% |
| Honey bee toxicity | - | 0.9193 | 91.93% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9619 | 96.19% |
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 | 99.10% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.07% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.56% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.84% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.27% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.13% | 94.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.81% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.16% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.88% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.61% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.45% | 89.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.11% | 90.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.07% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.41% | 91.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.16% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10336498 |
| LOTUS | LTS0010321 |
| wikiData | Q105190080 |