3-[3-(2-Hydroxyethyl)-6-(hydroxymethyl)-2,4-dimethylphenyl]-2-methylprop-2-en-1-ol
| Internal ID | e6b0de47-633e-4da6-b4dc-ddaa945bac77 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamyl alcohols |
| IUPAC Name | 3-[3-(2-hydroxyethyl)-6-(hydroxymethyl)-2,4-dimethylphenyl]-2-methylprop-2-en-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O3/c1-10(8-17)6-15-12(3)14(4-5-16)11(2)7-13(15)9-18/h6-7,16-18H,4-5,8-9H2,1-3H3 |
| InChI Key | HDRMLGZFJYFMTR-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.73 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3-[3-(2-Hydroxyethyl)-6-(hydroxymethyl)-2,4-dimethylphenyl]-2-methylprop-2-en-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/3-3-2-hydroxyethyl-6-hydroxymethyl-24-dimethylphenyl-2-methylprop-2-en-1-ol.jpg "2D Structure of 3-[3-(2-Hydroxyethyl)-6-(hydroxymethyl)-2,4-dimethylphenyl]-2-methylprop-2-en-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9894 | 98.94% |
| Caco-2 | + | 0.8767 | 87.67% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5474 | 54.74% |
| OATP2B1 inhibitior | - | 0.7072 | 70.72% |
| OATP1B1 inhibitior | + | 0.8284 | 82.84% |
| OATP1B3 inhibitior | + | 0.9233 | 92.33% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6850 | 68.50% |
| P-glycoprotein inhibitior | - | 0.9260 | 92.60% |
| P-glycoprotein substrate | - | 0.7906 | 79.06% |
| CYP3A4 substrate | - | 0.5634 | 56.34% |
| CYP2C9 substrate | - | 0.8110 | 81.10% |
| CYP2D6 substrate | - | 0.6950 | 69.50% |
| CYP3A4 inhibition | - | 0.5591 | 55.91% |
| CYP2C9 inhibition | - | 0.8915 | 89.15% |
| CYP2C19 inhibition | - | 0.7633 | 76.33% |
| CYP2D6 inhibition | - | 0.8465 | 84.65% |
| CYP1A2 inhibition | - | 0.6359 | 63.59% |
| CYP2C8 inhibition | - | 0.7911 | 79.11% |
| CYP inhibitory promiscuity | - | 0.7437 | 74.37% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7028 | 70.28% |
| Carcinogenicity (trinary) | Non-required | 0.6482 | 64.82% |
| Eye corrosion | - | 0.9554 | 95.54% |
| Eye irritation | + | 0.8573 | 85.73% |
| Skin irritation | - | 0.6440 | 64.40% |
| Skin corrosion | - | 0.9584 | 95.84% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4888 | 48.88% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5498 | 54.98% |
| skin sensitisation | + | 0.6869 | 68.69% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6362 | 63.62% |
| Acute Oral Toxicity (c) | III | 0.8531 | 85.31% |
| Estrogen receptor binding | + | 0.5576 | 55.76% |
| Androgen receptor binding | - | 0.5781 | 57.81% |
| Thyroid receptor binding | + | 0.5136 | 51.36% |
| Glucocorticoid receptor binding | + | 0.5727 | 57.27% |
| Aromatase binding | - | 0.6949 | 69.49% |
| PPAR gamma | + | 0.6176 | 61.76% |
| Honey bee toxicity | - | 0.8803 | 88.03% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9121 | 91.21% |
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 | 92.26% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.10% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.55% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.86% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.84% | 91.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.94% | 89.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.04% | 87.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 71440332 |
| LOTUS | LTS0226439 |
| wikiData | Q105026498 |