3-[(2S)-2-hydroxytridecyl]-5-methoxyphenol
| Internal ID | 1c906a43-97a9-4516-831d-a3a5ef113c13 |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 3-[(2S)-2-hydroxytridecyl]-5-methoxyphenol |
| SMILES (Canonical) | CCCCCCCCCCCC(CC1=CC(=CC(=C1)OC)O)O |
| SMILES (Isomeric) | CCCCCCCCCCC[C@@H](CC1=CC(=CC(=C1)OC)O)O |
| InChI | InChI=1S/C20H34O3/c1-3-4-5-6-7-8-9-10-11-12-18(21)13-17-14-19(22)16-20(15-17)23-2/h14-16,18,21-22H,3-13H2,1-2H3/t18-/m0/s1 |
| InChI Key | WJIHRWSIAQDRRT-SFHVURJKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H34O3 |
| Molecular Weight | 322.50 g/mol |
| Exact Mass | 322.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 5.23 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 3-[(2S)-2-hydroxytridecyl]-5-methoxyphenol](https://plantaedb.com/storage/docs/compounds/2023/11/3-2s-2-hydroxytridecyl-5-methoxyphenol.jpg "2D Structure of 3-[(2S)-2-hydroxytridecyl]-5-methoxyphenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.8357 | 83.57% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8369 | 83.69% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.8824 | 88.24% |
| OATP1B3 inhibitior | + | 0.9117 | 91.17% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6043 | 60.43% |
| P-glycoprotein inhibitior | - | 0.7423 | 74.23% |
| P-glycoprotein substrate | - | 0.6357 | 63.57% |
| CYP3A4 substrate | - | 0.5237 | 52.37% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | + | 0.4840 | 48.40% |
| CYP3A4 inhibition | - | 0.5827 | 58.27% |
| CYP2C9 inhibition | - | 0.8187 | 81.87% |
| CYP2C19 inhibition | - | 0.6142 | 61.42% |
| CYP2D6 inhibition | - | 0.8180 | 81.80% |
| CYP1A2 inhibition | + | 0.5336 | 53.36% |
| CYP2C8 inhibition | + | 0.4590 | 45.90% |
| CYP inhibitory promiscuity | - | 0.7333 | 73.33% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7411 | 74.11% |
| Carcinogenicity (trinary) | Non-required | 0.6943 | 69.43% |
| Eye corrosion | - | 0.9501 | 95.01% |
| Eye irritation | - | 0.5567 | 55.67% |
| Skin irritation | - | 0.6567 | 65.67% |
| Skin corrosion | - | 0.8108 | 81.08% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8092 | 80.92% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6039 | 60.39% |
| skin sensitisation | - | 0.5895 | 58.95% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5613 | 56.13% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5558 | 55.58% |
| Acute Oral Toxicity (c) | III | 0.7313 | 73.13% |
| Estrogen receptor binding | + | 0.6119 | 61.19% |
| Androgen receptor binding | + | 0.6149 | 61.49% |
| Thyroid receptor binding | + | 0.7396 | 73.96% |
| Glucocorticoid receptor binding | - | 0.5241 | 52.41% |
| Aromatase binding | - | 0.6582 | 65.82% |
| PPAR gamma | + | 0.8150 | 81.50% |
| Honey bee toxicity | - | 0.9520 | 95.20% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6329 | 63.29% |
| Fish aquatic toxicity | + | 0.9434 | 94.34% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.03% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 97.89% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.68% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.21% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.97% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.66% | 97.29% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 91.85% | 92.68% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.04% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.48% | 94.73% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.98% | 93.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.83% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.59% | 93.18% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.38% | 100.00% |
| CHEMBL240 | Q12809 | HERG | 83.75% | 89.76% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.28% | 96.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.08% | 98.75% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.18% | 91.81% |
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 | 91244235 |
| LOTUS | LTS0145469 |
| wikiData | Q105306807 |