[2-[6-(Acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
| Internal ID | 8f7cc785-ef0c-432b-bfe3-84b4b360842f |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | [2-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O15/c1-11(27)35-9-16-18(30)20(32)21(33)23(36-16)39-24(10-26)22(19(31)15(8-25)38-24)37-17(29)6-4-12-3-5-13(28)14(7-12)34-2/h3-7,15-16,18-23,25-26,28,30-33H,8-10H2,1-2H3 |
| InChI Key | QETRMXXDWGAPSK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O15 |
| Molecular Weight | 560.50 g/mol |
| Exact Mass | 560.17412031 g/mol |
| Topological Polar Surface Area (TPSA) | 231.00 Ų |
| XlogP | -2.10 |
| Atomic LogP (AlogP) | -2.85 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [2-[6-(Acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/38b39be0-7e90-11ee-b14d-b1bfe814f936.jpg "2D Structure of [2-[6-(Acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6882 | 68.82% |
| Caco-2 | - | 0.8999 | 89.99% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7168 | 71.68% |
| OATP2B1 inhibitior | - | 0.8610 | 86.10% |
| OATP1B1 inhibitior | + | 0.8666 | 86.66% |
| OATP1B3 inhibitior | + | 0.9497 | 94.97% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8086 | 80.86% |
| P-glycoprotein inhibitior | - | 0.5672 | 56.72% |
| P-glycoprotein substrate | - | 0.6709 | 67.09% |
| CYP3A4 substrate | + | 0.6478 | 64.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8706 | 87.06% |
| CYP3A4 inhibition | - | 0.8250 | 82.50% |
| CYP2C9 inhibition | - | 0.8579 | 85.79% |
| CYP2C19 inhibition | - | 0.8248 | 82.48% |
| CYP2D6 inhibition | - | 0.9204 | 92.04% |
| CYP1A2 inhibition | - | 0.8757 | 87.57% |
| CYP2C8 inhibition | + | 0.7459 | 74.59% |
| CYP inhibitory promiscuity | - | 0.7799 | 77.99% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7070 | 70.70% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9384 | 93.84% |
| Skin irritation | - | 0.8301 | 83.01% |
| Skin corrosion | - | 0.9500 | 95.00% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3721 | 37.21% |
| Micronuclear | - | 0.6126 | 61.26% |
| Hepatotoxicity | - | 0.8574 | 85.74% |
| skin sensitisation | - | 0.8179 | 81.79% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8617 | 86.17% |
| Acute Oral Toxicity (c) | III | 0.6242 | 62.42% |
| Estrogen receptor binding | + | 0.8576 | 85.76% |
| Androgen receptor binding | + | 0.5476 | 54.76% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5643 | 56.43% |
| Aromatase binding | + | 0.6518 | 65.18% |
| PPAR gamma | + | 0.6442 | 64.42% |
| Honey bee toxicity | - | 0.7208 | 72.08% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9309 | 93.09% |
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 | 99.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.92% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.38% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.99% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.97% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.13% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.76% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.71% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.44% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.45% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.29% | 91.49% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.20% | 83.82% |
| CHEMBL3194 | P02766 | Transthyretin | 87.03% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.86% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.06% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.94% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.06% | 89.62% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.83% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.51% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.88% | 95.83% |
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 | 73817529 |
| LOTUS | LTS0048257 |
| wikiData | Q105219386 |