[4-hydroxy-3-[(2R)-2-hydroxypentadecyl]-5-methoxyphenyl] acetate
| Internal ID | 8ae33a98-1b17-47fd-aa61-fa5f83b75c8c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | [4-hydroxy-3-[(2R)-2-hydroxypentadecyl]-5-methoxyphenyl] acetate |
| SMILES (Canonical) | CCCCCCCCCCCCCC(CC1=C(C(=CC(=C1)OC(=O)C)OC)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCC[C@H](CC1=C(C(=CC(=C1)OC(=O)C)OC)O)O |
| InChI | InChI=1S/C24H40O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-21(26)16-20-17-22(29-19(2)25)18-23(28-3)24(20)27/h17-18,21,26-27H,4-16H2,1-3H3/t21-/m1/s1 |
| InChI Key | YKXUUJSTATYRSH-OAQYLSRUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H40O5 |
| Molecular Weight | 408.60 g/mol |
| Exact Mass | 408.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 5.93 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of [4-hydroxy-3-[(2R)-2-hydroxypentadecyl]-5-methoxyphenyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4-hydroxy-3-2r-2-hydroxypentadecyl-5-methoxyphenyl-acetate.jpg "2D Structure of [4-hydroxy-3-[(2R)-2-hydroxypentadecyl]-5-methoxyphenyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9849 | 98.49% |
| Caco-2 | - | 0.5318 | 53.18% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8769 | 87.69% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8892 | 88.92% |
| OATP1B3 inhibitior | + | 0.8392 | 83.92% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.5689 | 56.89% |
| P-glycoprotein inhibitior | - | 0.5364 | 53.64% |
| P-glycoprotein substrate | - | 0.5469 | 54.69% |
| CYP3A4 substrate | + | 0.5224 | 52.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7531 | 75.31% |
| CYP3A4 inhibition | - | 0.6124 | 61.24% |
| CYP2C9 inhibition | - | 0.8027 | 80.27% |
| CYP2C19 inhibition | - | 0.6555 | 65.55% |
| CYP2D6 inhibition | - | 0.8874 | 88.74% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.4949 | 49.49% |
| CYP inhibitory promiscuity | - | 0.9068 | 90.68% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7815 | 78.15% |
| Carcinogenicity (trinary) | Non-required | 0.7209 | 72.09% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.8094 | 80.94% |
| Skin irritation | - | 0.7034 | 70.34% |
| Skin corrosion | - | 0.9320 | 93.20% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5409 | 54.09% |
| skin sensitisation | - | 0.7137 | 71.37% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5936 | 59.36% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5420 | 54.20% |
| Acute Oral Toxicity (c) | III | 0.4196 | 41.96% |
| Estrogen receptor binding | + | 0.6704 | 67.04% |
| Androgen receptor binding | + | 0.6473 | 64.73% |
| Thyroid receptor binding | - | 0.6158 | 61.58% |
| Glucocorticoid receptor binding | + | 0.5750 | 57.50% |
| Aromatase binding | - | 0.5618 | 56.18% |
| PPAR gamma | + | 0.6826 | 68.26% |
| Honey bee toxicity | - | 0.9080 | 90.80% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6720 | 67.20% |
| Fish aquatic toxicity | + | 0.9879 | 98.79% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.51% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.16% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.95% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.56% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.00% | 92.08% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.59% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.43% | 94.45% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.80% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.07% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.63% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.29% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.15% | 90.71% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.07% | 91.81% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.93% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.75% | 95.89% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.72% | 97.29% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.69% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.60% | 98.75% |
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 | 163004496 |
| LOTUS | LTS0013415 |
| wikiData | Q105349958 |