2-(4-hydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-[2-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
| Internal ID | cec4ab10-a69f-40c4-ba67-4b02d8c28a26 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | 2-(4-hydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-[2-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40O17/c1-2-15-16(9-20(34)46-29-25(39)23(37)21(35)18(10-31)44-29)17(27(41)42-8-7-13-3-5-14(33)6-4-13)12-43-28(15)47-30-26(40)24(38)22(36)19(11-32)45-30/h2-6,12,16,18-19,21-26,28-33,35-40H,7-11H2,1H3/b15-2+/t16-,18+,19+,21+,22+,23-,24-,25+,26+,28-,29-,30-/m0/s1 |
| InChI Key | KUXJXOUSJBCRRS-XYWXJJJUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O17 |
| Molecular Weight | 672.60 g/mol |
| Exact Mass | 672.22654980 g/mol |
| Topological Polar Surface Area (TPSA) | 272.00 Ų |
| XlogP | -2.20 |
| Atomic LogP (AlogP) | -3.17 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 2-(4-hydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-[2-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/efc47010-7fcb-11ee-8473-bb52218f8907.jpg "2D Structure of 2-(4-hydroxyphenyl)ethyl (4S,5E,6S)-5-ethylidene-4-[2-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7757 | 77.57% |
| Caco-2 | - | 0.8985 | 89.85% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.8202 | 82.02% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.7036 | 70.36% |
| OATP1B3 inhibitior | + | 0.9388 | 93.88% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein inhibitior | - | 0.4339 | 43.39% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6671 | 66.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8730 | 87.30% |
| CYP3A4 inhibition | - | 0.9307 | 93.07% |
| CYP2C9 inhibition | - | 0.7154 | 71.54% |
| CYP2C19 inhibition | - | 0.7982 | 79.82% |
| CYP2D6 inhibition | - | 0.9079 | 90.79% |
| CYP1A2 inhibition | - | 0.8384 | 83.84% |
| CYP2C8 inhibition | + | 0.7662 | 76.62% |
| CYP inhibitory promiscuity | - | 0.7573 | 75.73% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6180 | 61.80% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9180 | 91.80% |
| Skin irritation | - | 0.8037 | 80.37% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6890 | 68.90% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.8750 | 87.50% |
| skin sensitisation | - | 0.8362 | 83.62% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7750 | 77.50% |
| Acute Oral Toxicity (c) | III | 0.6731 | 67.31% |
| Estrogen receptor binding | + | 0.7800 | 78.00% |
| Androgen receptor binding | + | 0.6999 | 69.99% |
| Thyroid receptor binding | + | 0.5177 | 51.77% |
| Glucocorticoid receptor binding | + | 0.6103 | 61.03% |
| Aromatase binding | - | 0.5565 | 55.65% |
| PPAR gamma | + | 0.6633 | 66.33% |
| Honey bee toxicity | - | 0.6833 | 68.33% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.7672 | 76.72% |
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 | 97.31% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.97% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.78% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.43% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.03% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.77% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.25% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.85% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.57% | 94.62% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 90.49% | 95.64% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.63% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.26% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.15% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.04% | 94.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.70% | 94.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.21% | 85.00% |
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 | 25080076 |
| LOTUS | LTS0004698 |
| wikiData | Q105146396 |