[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(2-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
| Internal ID | 3c421055-c1ae-4d80-9e7c-fc6f2e959037 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(2-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H38O15/c1-14-22(35)24(37)25(38)30(42-14)45-28-26(39)29(41-11-10-16-4-3-5-19(40-2)23(16)36)43-20(13-31)27(28)44-21(34)9-7-15-6-8-17(32)18(33)12-15/h3-9,12,14,20,22,24-33,35-39H,10-11,13H2,1-2H3/b9-7+/t14-,20+,22-,24+,25+,26+,27+,28+,29+,30-/m0/s1 |
| InChI Key | XRBNWTBBMTUZLA-IALZHCSQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H38O15 |
| Molecular Weight | 638.60 g/mol |
| Exact Mass | 638.22107050 g/mol |
| Topological Polar Surface Area (TPSA) | 234.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.71 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(2-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/68c18060-828d-11ee-8ae2-a9d89650546c.jpg "2D Structure of [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(2-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7661 | 76.61% |
| Caco-2 | - | 0.9021 | 90.21% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.7177 | 71.77% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.8681 | 86.81% |
| OATP1B3 inhibitior | + | 0.9655 | 96.55% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6347 | 63.47% |
| P-glycoprotein inhibitior | - | 0.5440 | 54.40% |
| P-glycoprotein substrate | + | 0.5606 | 56.06% |
| CYP3A4 substrate | + | 0.6871 | 68.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8611 | 86.11% |
| CYP3A4 inhibition | - | 0.9071 | 90.71% |
| CYP2C9 inhibition | - | 0.8083 | 80.83% |
| CYP2C19 inhibition | - | 0.8701 | 87.01% |
| CYP2D6 inhibition | - | 0.9047 | 90.47% |
| CYP1A2 inhibition | - | 0.8897 | 88.97% |
| CYP2C8 inhibition | + | 0.7797 | 77.97% |
| CYP inhibitory promiscuity | - | 0.7483 | 74.83% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7131 | 71.31% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9301 | 93.01% |
| Skin irritation | - | 0.8429 | 84.29% |
| Skin corrosion | - | 0.9558 | 95.58% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7132 | 71.32% |
| Micronuclear | - | 0.6467 | 64.67% |
| Hepatotoxicity | - | 0.8000 | 80.00% |
| skin sensitisation | - | 0.8643 | 86.43% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.9438 | 94.38% |
| Acute Oral Toxicity (c) | III | 0.7867 | 78.67% |
| Estrogen receptor binding | + | 0.8300 | 83.00% |
| Androgen receptor binding | - | 0.5119 | 51.19% |
| Thyroid receptor binding | + | 0.5628 | 56.28% |
| Glucocorticoid receptor binding | + | 0.6425 | 64.25% |
| Aromatase binding | + | 0.5199 | 51.99% |
| PPAR gamma | + | 0.6970 | 69.70% |
| Honey bee toxicity | - | 0.6922 | 69.22% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7104 | 71.04% |
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 | 99.93% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 99.18% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.93% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.61% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.17% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.07% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 91.94% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.49% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.32% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.60% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.61% | 97.36% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.99% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.72% | 92.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.50% | 91.49% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.21% | 86.92% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.30% | 80.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.85% | 97.09% |
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 | 163191458 |
| LOTUS | LTS0232481 |
| wikiData | Q105340330 |