[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | f3ed4eaf-6bb7-4d9a-a842-27db40deb0af |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters |
| IUPAC Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H22O10/c1-11-20(14(23)8-9-28-11)31-21-19(27)18(26)17(25)15(30-21)10-29-16(24)7-4-12-2-5-13(22)6-3-12/h2-9,15,17-19,21-22,25-27H,10H2,1H3/b7-4+/t15-,17-,18+,19-,21+/m1/s1 |
| InChI Key | VBXLXFFUIGVIKE-VGPNJZJNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O10 |
| Molecular Weight | 434.40 g/mol |
| Exact Mass | 434.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.10 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/6031b800-8417-11ee-a53b-49369dab5efe.jpg "2D Structure of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7315 | 73.15% |
| Caco-2 | - | 0.8438 | 84.38% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.6847 | 68.47% |
| OATP2B1 inhibitior | - | 0.8457 | 84.57% |
| OATP1B1 inhibitior | + | 0.8811 | 88.11% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.5860 | 58.60% |
| P-glycoprotein inhibitior | - | 0.5986 | 59.86% |
| P-glycoprotein substrate | - | 0.8798 | 87.98% |
| CYP3A4 substrate | + | 0.6318 | 63.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8795 | 87.95% |
| CYP3A4 inhibition | - | 0.8639 | 86.39% |
| CYP2C9 inhibition | - | 0.7983 | 79.83% |
| CYP2C19 inhibition | - | 0.8799 | 87.99% |
| CYP2D6 inhibition | - | 0.9326 | 93.26% |
| CYP1A2 inhibition | - | 0.9098 | 90.98% |
| CYP2C8 inhibition | + | 0.6567 | 65.67% |
| CYP inhibitory promiscuity | - | 0.7683 | 76.83% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6879 | 68.79% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9118 | 91.18% |
| Skin irritation | - | 0.8435 | 84.35% |
| Skin corrosion | - | 0.9400 | 94.00% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6607 | 66.07% |
| Micronuclear | + | 0.6166 | 61.66% |
| Hepatotoxicity | - | 0.7696 | 76.96% |
| skin sensitisation | - | 0.8468 | 84.68% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7850 | 78.50% |
| Acute Oral Toxicity (c) | III | 0.7621 | 76.21% |
| Estrogen receptor binding | + | 0.5865 | 58.65% |
| Androgen receptor binding | + | 0.6264 | 62.64% |
| Thyroid receptor binding | - | 0.5589 | 55.89% |
| Glucocorticoid receptor binding | + | 0.6483 | 64.83% |
| Aromatase binding | - | 0.6587 | 65.87% |
| PPAR gamma | + | 0.5879 | 58.79% |
| Honey bee toxicity | - | 0.8511 | 85.11% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9559 | 95.59% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.08% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.31% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.27% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.06% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.99% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.02% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.74% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.68% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.59% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.68% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.60% | 90.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.02% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162893776 |
| LOTUS | LTS0016651 |
| wikiData | Q105283548 |