2-[2-[5-Hydroxy-2-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]ethylidene]-6-methylhept-4-enoic acid
| Internal ID | 26772129-ff50-4051-9eae-802aa0fabe49 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2-[2-[5-hydroxy-2-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]ethylidene]-6-methylhept-4-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O8/c1-12(2)4-3-5-13(20(26)27)6-7-14-10-15(22)8-9-17(14)29-21-19(25)18(24)16(23)11-28-21/h3-4,6,8-10,12,16,18-19,21-25H,5,7,11H2,1-2H3,(H,26,27) |
| InChI Key | NARCZADVAJVMNE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O8 |
| Molecular Weight | 408.40 g/mol |
| Exact Mass | 408.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.37 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-[2-[5-Hydroxy-2-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]ethylidene]-6-methylhept-4-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-2-5-hydroxy-2-345-trihydroxyoxan-2-yloxyphenylethylidene-6-methylhept-4-enoic-acid.jpg "2D Structure of 2-[2-[5-Hydroxy-2-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]ethylidene]-6-methylhept-4-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7264 | 72.64% |
| Caco-2 | - | 0.7375 | 73.75% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8118 | 81.18% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.8809 | 88.09% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.5787 | 57.87% |
| P-glycoprotein inhibitior | - | 0.7325 | 73.25% |
| P-glycoprotein substrate | - | 0.6262 | 62.62% |
| CYP3A4 substrate | + | 0.5746 | 57.46% |
| CYP2C9 substrate | + | 0.6058 | 60.58% |
| CYP2D6 substrate | - | 0.8845 | 88.45% |
| CYP3A4 inhibition | - | 0.7036 | 70.36% |
| CYP2C9 inhibition | - | 0.6635 | 66.35% |
| CYP2C19 inhibition | - | 0.5639 | 56.39% |
| CYP2D6 inhibition | - | 0.7080 | 70.80% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.5843 | 58.43% |
| CYP inhibitory promiscuity | - | 0.5815 | 58.15% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7145 | 71.45% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9271 | 92.71% |
| Skin irritation | - | 0.8025 | 80.25% |
| Skin corrosion | - | 0.9497 | 94.97% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6469 | 64.69% |
| Micronuclear | - | 0.5326 | 53.26% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.6815 | 68.15% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8873 | 88.73% |
| Acute Oral Toxicity (c) | III | 0.6825 | 68.25% |
| Estrogen receptor binding | + | 0.7799 | 77.99% |
| Androgen receptor binding | - | 0.4921 | 49.21% |
| Thyroid receptor binding | + | 0.5393 | 53.93% |
| Glucocorticoid receptor binding | + | 0.5827 | 58.27% |
| Aromatase binding | + | 0.6054 | 60.54% |
| PPAR gamma | + | 0.6994 | 69.94% |
| Honey bee toxicity | - | 0.8123 | 81.23% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9746 | 97.46% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.28% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.25% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.56% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.54% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.74% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.40% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.34% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.18% | 89.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.16% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.09% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.27% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.36% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.80% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.45% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.51% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.43% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.55% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.33% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.06% | 91.07% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.61% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.34% | 86.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.31% | 82.50% |
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 | 162814426 |
| LOTUS | LTS0201952 |
| wikiData | Q104172233 |