[2-Oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | 524940b5-d27b-4209-b983-b62389b7efbe |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters |
| IUPAC Name | [2-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H26O12/c26-8-16-20(29)21(30)22(31)25(36-16)37-24-18-12(7-15-19(18)14(10-34-24)23(32)35-15)9-33-17(28)6-3-11-1-4-13(27)5-2-11/h1-7,10,15-16,18-22,24-27,29-31H,8-9H2 |
| InChI Key | JXFDBOBLMXBLDZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H26O12 |
| Molecular Weight | 518.50 g/mol |
| Exact Mass | 518.14242626 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -0.90 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [2-Oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/e8ba2ee0-85ba-11ee-8ca3-fb3e5f3a4832.jpg "2D Structure of [2-Oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6975 | 69.75% |
| Caco-2 | - | 0.9186 | 91.86% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.7193 | 71.93% |
| OATP2B1 inhibitior | - | 0.8442 | 84.42% |
| OATP1B1 inhibitior | + | 0.8098 | 80.98% |
| OATP1B3 inhibitior | + | 0.9596 | 95.96% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5729 | 57.29% |
| P-glycoprotein inhibitior | - | 0.6389 | 63.89% |
| P-glycoprotein substrate | - | 0.7362 | 73.62% |
| CYP3A4 substrate | + | 0.6501 | 65.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8736 | 87.36% |
| CYP3A4 inhibition | - | 0.8845 | 88.45% |
| CYP2C9 inhibition | - | 0.8022 | 80.22% |
| CYP2C19 inhibition | - | 0.7189 | 71.89% |
| CYP2D6 inhibition | - | 0.8588 | 85.88% |
| CYP1A2 inhibition | - | 0.8352 | 83.52% |
| CYP2C8 inhibition | + | 0.6552 | 65.52% |
| CYP inhibitory promiscuity | - | 0.6221 | 62.21% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5528 | 55.28% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9263 | 92.63% |
| Skin irritation | - | 0.7775 | 77.75% |
| Skin corrosion | - | 0.9442 | 94.42% |
| Ames mutagenesis | - | 0.5537 | 55.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3892 | 38.92% |
| Micronuclear | + | 0.5233 | 52.33% |
| Hepatotoxicity | - | 0.7288 | 72.88% |
| skin sensitisation | - | 0.8179 | 81.79% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.4626 | 46.26% |
| Estrogen receptor binding | + | 0.7591 | 75.91% |
| Androgen receptor binding | + | 0.6857 | 68.57% |
| Thyroid receptor binding | - | 0.5252 | 52.52% |
| Glucocorticoid receptor binding | - | 0.5096 | 50.96% |
| Aromatase binding | + | 0.5904 | 59.04% |
| PPAR gamma | + | 0.7400 | 74.00% |
| Honey bee toxicity | - | 0.7331 | 73.31% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9016 | 90.16% |
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 | 97.12% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.38% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.21% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.06% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.32% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.45% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.71% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.30% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.52% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.26% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.45% | 96.09% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 82.61% | 88.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.52% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75110985 |
| LOTUS | LTS0150981 |
| wikiData | Q105136553 |