1-O-Methylterricolyne
| Internal ID | f2507bfc-885d-4d5b-b4aa-afdd06ad46e8 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzylethers |
| IUPAC Name | (2S)-1-[4-(methoxymethyl)phenoxy]but-3-yn-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14O3/c1-3-11(13)9-15-12-6-4-10(5-7-12)8-14-2/h1,4-7,11,13H,8-9H2,2H3/t11-/m0/s1 |
| InChI Key | JCJDSZJTMTUHJC-NSHDSACASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H14O3 |
| Molecular Weight | 206.24 g/mol |
| Exact Mass | 206.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.21 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| (2S)-1-[4-(methoxymethyl)phenoxy]but-3-yn-2-ol |
| (2S)-1-(4-(methoxymethyl)phenoxy)but-3-yn-2-ol |
| RefChem:76719 |
| CHEMBL1078080 |
| CHEBI:226768 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | + | 0.7948 | 79.48% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8293 | 82.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9288 | 92.88% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7954 | 79.54% |
| P-glycoprotein inhibitior | - | 0.9819 | 98.19% |
| P-glycoprotein substrate | - | 0.8949 | 89.49% |
| CYP3A4 substrate | - | 0.5603 | 56.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3866 | 38.66% |
| CYP3A4 inhibition | - | 0.8999 | 89.99% |
| CYP2C9 inhibition | - | 0.9680 | 96.80% |
| CYP2C19 inhibition | - | 0.8542 | 85.42% |
| CYP2D6 inhibition | - | 0.9526 | 95.26% |
| CYP1A2 inhibition | - | 0.6782 | 67.82% |
| CYP2C8 inhibition | - | 0.6787 | 67.87% |
| CYP inhibitory promiscuity | - | 0.9466 | 94.66% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7724 | 77.24% |
| Carcinogenicity (trinary) | Non-required | 0.5564 | 55.64% |
| Eye corrosion | - | 0.9149 | 91.49% |
| Eye irritation | - | 0.6511 | 65.11% |
| Skin irritation | - | 0.6593 | 65.93% |
| Skin corrosion | - | 0.9359 | 93.59% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4889 | 48.89% |
| Micronuclear | - | 0.8235 | 82.35% |
| Hepatotoxicity | - | 0.5678 | 56.78% |
| skin sensitisation | + | 0.5455 | 54.55% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7736 | 77.36% |
| Acute Oral Toxicity (c) | III | 0.7781 | 77.81% |
| Estrogen receptor binding | - | 0.5540 | 55.40% |
| Androgen receptor binding | + | 0.5829 | 58.29% |
| Thyroid receptor binding | - | 0.6920 | 69.20% |
| Glucocorticoid receptor binding | - | 0.5680 | 56.80% |
| Aromatase binding | - | 0.5346 | 53.46% |
| PPAR gamma | + | 0.5250 | 52.50% |
| Honey bee toxicity | - | 0.8914 | 89.14% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.7193 | 71.93% |
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 |
|---|---|---|---|---|
| CHEMBL2039 | P27338 | Monoamine oxidase B | 98.29% | 92.51% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.51% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.37% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.97% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.58% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.38% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.34% | 94.00% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 87.19% | 94.97% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 85.58% | 92.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.32% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.01% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.33% | 90.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.11% | 98.75% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 82.81% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.49% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.07% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.40% | 86.33% |
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 | 45102790 |
| LOTUS | LTS0098489 |
| wikiData | Q105124857 |