[5-Hydroxy-6-[2-(2-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
| Internal ID | a90963ee-1e8a-43f4-8b45-d663fc01cd96 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | [5-hydroxy-6-[2-(2-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H40O15/c1-15-23(35)25(37)26(38)31(43-15)46-29-27(39)30(42-12-11-17-5-4-6-19(40-2)24(17)36)44-21(14-32)28(29)45-22(34)10-8-16-7-9-18(33)20(13-16)41-3/h4-10,13,15,21,23,25-33,35-39H,11-12,14H2,1-3H3 |
| InChI Key | GCEMQWRYORRDJL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H40O15 |
| Molecular Weight | 652.60 g/mol |
| Exact Mass | 652.23672056 g/mol |
| Topological Polar Surface Area (TPSA) | 223.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -0.41 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of [5-Hydroxy-6-[2-(2-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/eb5b7220-85fe-11ee-97f7-9f8c21c5a53a.jpg "2D Structure of [5-Hydroxy-6-[2-(2-hydroxy-3-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7665 | 76.65% |
| Caco-2 | - | 0.8923 | 89.23% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.7047 | 70.47% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.8617 | 86.17% |
| OATP1B3 inhibitior | + | 0.9534 | 95.34% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7120 | 71.20% |
| P-glycoprotein inhibitior | - | 0.4489 | 44.89% |
| P-glycoprotein substrate | + | 0.5549 | 55.49% |
| CYP3A4 substrate | + | 0.6848 | 68.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8621 | 86.21% |
| CYP3A4 inhibition | - | 0.9152 | 91.52% |
| CYP2C9 inhibition | - | 0.8116 | 81.16% |
| CYP2C19 inhibition | - | 0.8880 | 88.80% |
| CYP2D6 inhibition | - | 0.9148 | 91.48% |
| CYP1A2 inhibition | - | 0.9020 | 90.20% |
| CYP2C8 inhibition | + | 0.7888 | 78.88% |
| CYP inhibitory promiscuity | - | 0.7719 | 77.19% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6850 | 68.50% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9327 | 93.27% |
| Skin irritation | - | 0.8486 | 84.86% |
| Skin corrosion | - | 0.9590 | 95.90% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7187 | 71.87% |
| Micronuclear | - | 0.6667 | 66.67% |
| Hepatotoxicity | - | 0.8125 | 81.25% |
| skin sensitisation | - | 0.8772 | 87.72% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.9493 | 94.93% |
| Acute Oral Toxicity (c) | III | 0.7694 | 76.94% |
| Estrogen receptor binding | + | 0.8269 | 82.69% |
| Androgen receptor binding | - | 0.4886 | 48.86% |
| Thyroid receptor binding | + | 0.5551 | 55.51% |
| Glucocorticoid receptor binding | + | 0.6831 | 68.31% |
| Aromatase binding | - | 0.4870 | 48.70% |
| PPAR gamma | + | 0.6757 | 67.57% |
| Honey bee toxicity | - | 0.7142 | 71.42% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7134 | 71.34% |
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 | 99.91% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 99.23% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.18% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.93% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.27% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 92.54% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.22% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.32% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.46% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.07% | 98.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.78% | 97.36% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.66% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.96% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.00% | 97.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.82% | 86.92% |
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 | 162937307 |
| LOTUS | LTS0025158 |
| wikiData | Q105006246 |