[6-[[5,6-Dihydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
| Internal ID | b9b0f389-8792-48fd-a8fc-2b3f3360acf8 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | [6-[[5,6-dihydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H30O14/c1-34-13-8-11(2-4-12(13)27)3-5-15(28)36-9-14-16(29)17(30)18(31)22(37-14)38-23-19-24(33,6-7-35-23)20(32)21-25(19,10-26)39-21/h2-8,14,16-23,26-27,29-33H,9-10H2,1H3 |
| InChI Key | RIYNJTOEQJKVRB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30O14 |
| Molecular Weight | 554.50 g/mol |
| Exact Mass | 554.16355563 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | -2.60 |
| Atomic LogP (AlogP) | -2.50 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [6-[[5,6-Dihydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/2ee42ae0-8282-11ee-9a64-1da4793d811c.jpg "2D Structure of [6-[[5,6-Dihydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6435 | 64.35% |
| Caco-2 | - | 0.8947 | 89.47% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8857 | 88.57% |
| Subcellular localzation | Mitochondria | 0.5653 | 56.53% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8545 | 85.45% |
| OATP1B3 inhibitior | + | 0.9676 | 96.76% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5469 | 54.69% |
| P-glycoprotein inhibitior | - | 0.5538 | 55.38% |
| P-glycoprotein substrate | - | 0.5682 | 56.82% |
| CYP3A4 substrate | + | 0.6882 | 68.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8635 | 86.35% |
| CYP3A4 inhibition | - | 0.8901 | 89.01% |
| CYP2C9 inhibition | - | 0.8604 | 86.04% |
| CYP2C19 inhibition | - | 0.7030 | 70.30% |
| CYP2D6 inhibition | - | 0.8722 | 87.22% |
| CYP1A2 inhibition | - | 0.8509 | 85.09% |
| CYP2C8 inhibition | + | 0.7444 | 74.44% |
| CYP inhibitory promiscuity | - | 0.7046 | 70.46% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5543 | 55.43% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9395 | 93.95% |
| Skin irritation | - | 0.7812 | 78.12% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7176 | 71.76% |
| Micronuclear | + | 0.5433 | 54.33% |
| Hepatotoxicity | - | 0.8091 | 80.91% |
| skin sensitisation | - | 0.7891 | 78.91% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8484 | 84.84% |
| Acute Oral Toxicity (c) | III | 0.5594 | 55.94% |
| Estrogen receptor binding | + | 0.7197 | 71.97% |
| Androgen receptor binding | + | 0.6503 | 65.03% |
| Thyroid receptor binding | - | 0.5123 | 51.23% |
| Glucocorticoid receptor binding | + | 0.5596 | 55.96% |
| Aromatase binding | + | 0.5754 | 57.54% |
| PPAR gamma | + | 0.6639 | 66.39% |
| Honey bee toxicity | - | 0.8153 | 81.53% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.6878 | 68.78% |
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 | 99.36% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.17% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.87% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.79% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.85% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.29% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.10% | 96.61% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.83% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.05% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.74% | 89.62% |
| CHEMBL3194 | P02766 | Transthyretin | 90.12% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.96% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.37% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.41% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.69% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.69% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.75% | 90.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.50% | 96.90% |
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 | 163026130 |
| LOTUS | LTS0158661 |
| wikiData | Q105237285 |