2-(4-hydroxyphenyl)ethyl (4R,5E,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
| Internal ID | 0f9febc9-0e31-466a-a634-5cc7792cb11c |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | 2-(4-hydroxyphenyl)ethyl (4R,5E,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H48O18/c1-2-23-24(15-28(42)52-18-27-30(44)32(46)33(47)37(55-27)51-14-12-20-5-9-22(41)10-6-20)25(35(49)50-13-11-19-3-7-21(40)8-4-19)17-53-36(23)56-38-34(48)31(45)29(43)26(16-39)54-38/h2-10,17,24,26-27,29-34,36-41,43-48H,11-16,18H2,1H3/b23-2+/t24-,26-,27-,29+,30+,31+,32-,33+,34+,36+,37+,38-/m1/s1 |
| InChI Key | LIZINHINKPEWIG-ICOZCBKQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H48O18 |
| Molecular Weight | 792.80 g/mol |
| Exact Mass | 792.28406468 g/mol |
| Topological Polar Surface Area (TPSA) | 281.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -1.20 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of 2-(4-hydroxyphenyl)ethyl (4R,5E,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/6e933370-86d3-11ee-ab38-cd7b49b01dc9.jpg "2D Structure of 2-(4-hydroxyphenyl)ethyl (4R,5E,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7679 | 76.79% |
| Caco-2 | - | 0.8847 | 88.47% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8527 | 85.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7218 | 72.18% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9363 | 93.63% |
| P-glycoprotein inhibitior | + | 0.7050 | 70.50% |
| P-glycoprotein substrate | + | 0.5257 | 52.57% |
| CYP3A4 substrate | + | 0.6766 | 67.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8777 | 87.77% |
| CYP3A4 inhibition | - | 0.8899 | 88.99% |
| CYP2C9 inhibition | - | 0.7662 | 76.62% |
| CYP2C19 inhibition | - | 0.7592 | 75.92% |
| CYP2D6 inhibition | - | 0.8978 | 89.78% |
| CYP1A2 inhibition | - | 0.8164 | 81.64% |
| CYP2C8 inhibition | + | 0.7819 | 78.19% |
| CYP inhibitory promiscuity | - | 0.7719 | 77.19% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5925 | 59.25% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9093 | 90.93% |
| Skin irritation | - | 0.8115 | 81.15% |
| Skin corrosion | - | 0.9508 | 95.08% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6756 | 67.56% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.8875 | 88.75% |
| skin sensitisation | - | 0.8488 | 84.88% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7024 | 70.24% |
| Acute Oral Toxicity (c) | III | 0.6581 | 65.81% |
| Estrogen receptor binding | + | 0.8032 | 80.32% |
| Androgen receptor binding | + | 0.6978 | 69.78% |
| Thyroid receptor binding | + | 0.5164 | 51.64% |
| Glucocorticoid receptor binding | + | 0.6483 | 64.83% |
| Aromatase binding | - | 0.5189 | 51.89% |
| PPAR gamma | + | 0.7092 | 70.92% |
| Honey bee toxicity | - | 0.7016 | 70.16% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9425 | 94.25% |
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 | 97.58% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 94.39% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.43% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.24% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.58% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.14% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.58% | 99.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.97% | 94.62% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 88.98% | 95.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.73% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.77% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.71% | 95.89% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.68% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.68% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.22% | 94.00% |
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 | 163186534 |
| LOTUS | LTS0216356 |
| wikiData | Q105152444 |