2-(Hydroxymethyl)-4-methoxy-3-(3-methylbut-3-en-1-ynyl)phenol
| Internal ID | f25e8524-f0e5-4757-8d91-aff0378e660c |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 2-(hydroxymethyl)-4-methoxy-3-(3-methylbut-3-en-1-ynyl)phenol |
| SMILES (Canonical) | CC(=C)C#CC1=C(C=CC(=C1CO)O)OC |
| SMILES (Isomeric) | CC(=C)C#CC1=C(C=CC(=C1CO)O)OC |
| InChI | InChI=1S/C13H14O3/c1-9(2)4-5-10-11(8-14)12(15)6-7-13(10)16-3/h6-7,14-15H,1,8H2,2-3H3 |
| InChI Key | DMNOUJUHVXIXTK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H14O3 |
| Molecular Weight | 218.25 g/mol |
| Exact Mass | 218.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 1.82 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9766 | 97.66% |
| Caco-2 | + | 0.5659 | 56.59% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7773 | 77.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9042 | 90.42% |
| OATP1B3 inhibitior | + | 0.9669 | 96.69% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8588 | 85.88% |
| BSEP inhibitior | - | 0.7415 | 74.15% |
| P-glycoprotein inhibitior | - | 0.9584 | 95.84% |
| P-glycoprotein substrate | - | 0.8758 | 87.58% |
| CYP3A4 substrate | - | 0.5512 | 55.12% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.7422 | 74.22% |
| CYP3A4 inhibition | + | 0.6998 | 69.98% |
| CYP2C9 inhibition | - | 0.6810 | 68.10% |
| CYP2C19 inhibition | + | 0.6116 | 61.16% |
| CYP2D6 inhibition | - | 0.9046 | 90.46% |
| CYP1A2 inhibition | + | 0.7720 | 77.20% |
| CYP2C8 inhibition | + | 0.4612 | 46.12% |
| CYP inhibitory promiscuity | + | 0.7249 | 72.49% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8301 | 83.01% |
| Carcinogenicity (trinary) | Non-required | 0.7700 | 77.00% |
| Eye corrosion | - | 0.9312 | 93.12% |
| Eye irritation | - | 0.5360 | 53.60% |
| Skin irritation | - | 0.7133 | 71.33% |
| Skin corrosion | - | 0.8552 | 85.52% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6652 | 66.52% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5710 | 57.10% |
| skin sensitisation | + | 0.6265 | 62.65% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6302 | 63.02% |
| Acute Oral Toxicity (c) | III | 0.7013 | 70.13% |
| Estrogen receptor binding | + | 0.5574 | 55.74% |
| Androgen receptor binding | + | 0.5391 | 53.91% |
| Thyroid receptor binding | + | 0.6307 | 63.07% |
| Glucocorticoid receptor binding | + | 0.5635 | 56.35% |
| Aromatase binding | + | 0.5443 | 54.43% |
| PPAR gamma | + | 0.5366 | 53.66% |
| Honey bee toxicity | - | 0.9147 | 91.47% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6449 | 64.49% |
| Fish aquatic toxicity | + | 0.9471 | 94.71% |
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 | 93.47% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.07% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.71% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.37% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.97% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.97% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.41% | 89.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.90% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.67% | 99.17% |
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 | 129716294 |
| LOTUS | LTS0120634 |
| wikiData | Q104985227 |