4-(Hydroxymethyl)-2-(3-methylbut-3-en-1-yn-1-yl)phenol
| Internal ID | de2cd6dc-3843-407d-a2b7-10f37bd3efdc |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzyl alcohols |
| IUPAC Name | 4-(hydroxymethyl)-2-(3-methylbut-3-en-1-ynyl)phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H12O2/c1-9(2)3-5-11-7-10(8-13)4-6-12(11)14/h4,6-7,13-14H,1,8H2,2H3 |
| InChI Key | NEJCAIANHLARHR-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C12H12O2 |
| Molecular Weight | 188.22 g/mol |
| Exact Mass | 188.083729621 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.81 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 121007-16-7 |
| SCHEMBL7711276 |
| 4-(Hydroxymethyl)-2-(3-methylbut-3-en-1-yn-1-yl)phenol |
| DTXSID00559785 |
| 4-hydroxy-3-(3-methyl-3-butene-1-ynyl) benzyl alcohol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | - | 0.6444 | 64.44% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8059 | 80.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9031 | 90.31% |
| OATP1B3 inhibitior | + | 0.9555 | 95.55% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9204 | 92.04% |
| P-glycoprotein inhibitior | - | 0.9676 | 96.76% |
| P-glycoprotein substrate | - | 0.8940 | 89.40% |
| CYP3A4 substrate | - | 0.6316 | 63.16% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.7678 | 76.78% |
| CYP3A4 inhibition | + | 0.7029 | 70.29% |
| CYP2C9 inhibition | - | 0.5925 | 59.25% |
| CYP2C19 inhibition | + | 0.5932 | 59.32% |
| CYP2D6 inhibition | - | 0.8917 | 89.17% |
| CYP1A2 inhibition | + | 0.8357 | 83.57% |
| CYP2C8 inhibition | - | 0.7164 | 71.64% |
| CYP inhibitory promiscuity | + | 0.8341 | 83.41% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6659 | 66.59% |
| Carcinogenicity (trinary) | Non-required | 0.7086 | 70.86% |
| Eye corrosion | - | 0.7873 | 78.73% |
| Eye irritation | + | 0.7747 | 77.47% |
| Skin irritation | - | 0.5848 | 58.48% |
| Skin corrosion | - | 0.5569 | 55.69% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7827 | 78.27% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5210 | 52.10% |
| skin sensitisation | + | 0.9058 | 90.58% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5661 | 56.61% |
| Acute Oral Toxicity (c) | III | 0.4872 | 48.72% |
| Estrogen receptor binding | - | 0.6846 | 68.46% |
| Androgen receptor binding | + | 0.7198 | 71.98% |
| Thyroid receptor binding | - | 0.5450 | 54.50% |
| Glucocorticoid receptor binding | - | 0.5265 | 52.65% |
| Aromatase binding | + | 0.5602 | 56.02% |
| PPAR gamma | - | 0.6547 | 65.47% |
| Honey bee toxicity | - | 0.8625 | 86.25% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9604 | 96.04% |
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 | 95.52% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.80% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.36% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.80% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.48% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.40% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.28% | 99.17% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.05% | 90.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.57% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.24% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14394290 |
| LOTUS | LTS0095624 |
| wikiData | Q77385280 |