4-(Hydroxymethyl)-2-(3-hydroxy-3-methylbut-1-enyl)phenol
| Internal ID | 530c2407-2582-4010-9ac9-9b4190f05df4 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamyl alcohols |
| IUPAC Name | 4-(hydroxymethyl)-2-(3-hydroxy-3-methylbut-1-enyl)phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H16O3/c1-12(2,15)6-5-10-7-9(8-13)3-4-11(10)14/h3-7,13-15H,8H2,1-2H3 |
| InChI Key | OWGMKPUUVAPERD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H16O3 |
| Molecular Weight | 208.25 g/mol |
| Exact Mass | 208.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.67 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.7768 | 77.68% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.9057 | 90.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8452 | 84.52% |
| OATP1B3 inhibitior | + | 0.9567 | 95.67% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8857 | 88.57% |
| P-glycoprotein inhibitior | - | 0.9564 | 95.64% |
| P-glycoprotein substrate | - | 0.9344 | 93.44% |
| CYP3A4 substrate | - | 0.6301 | 63.01% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.7755 | 77.55% |
| CYP3A4 inhibition | + | 0.5642 | 56.42% |
| CYP2C9 inhibition | - | 0.6927 | 69.27% |
| CYP2C19 inhibition | + | 0.6306 | 63.06% |
| CYP2D6 inhibition | - | 0.9208 | 92.08% |
| CYP1A2 inhibition | + | 0.7677 | 76.77% |
| CYP2C8 inhibition | - | 0.7372 | 73.72% |
| CYP inhibitory promiscuity | + | 0.6082 | 60.82% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6971 | 69.71% |
| Carcinogenicity (trinary) | Non-required | 0.7058 | 70.58% |
| Eye corrosion | - | 0.7700 | 77.00% |
| Eye irritation | + | 0.9415 | 94.15% |
| Skin irritation | - | 0.5409 | 54.09% |
| Skin corrosion | + | 0.5343 | 53.43% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6372 | 63.72% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5872 | 58.72% |
| skin sensitisation | + | 0.8435 | 84.35% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7523 | 75.23% |
| Acute Oral Toxicity (c) | III | 0.5693 | 56.93% |
| Estrogen receptor binding | + | 0.7365 | 73.65% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5363 | 53.63% |
| Glucocorticoid receptor binding | - | 0.4872 | 48.72% |
| Aromatase binding | - | 0.6162 | 61.62% |
| PPAR gamma | - | 0.6578 | 65.78% |
| Honey bee toxicity | - | 0.9133 | 91.33% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9321 | 93.21% |
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 | 96.78% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.33% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.68% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.25% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.78% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.99% | 99.17% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 82.70% | 80.78% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.43% | 90.24% |
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 | 131474116 |
| LOTUS | LTS0096674 |
| wikiData | Q105202002 |