methyl 3-ethenyl-4-(4-methoxy-4-oxobut-1-enyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
| Internal ID | 26646b95-2819-45d2-bd9d-c74b09b3803b |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | methyl 3-ethenyl-4-(4-methoxy-4-oxobut-1-enyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O11/c1-4-10-11(6-5-7-14(22)27-2)12(18(26)28-3)9-29-19(10)31-20-17(25)16(24)15(23)13(8-21)30-20/h4-6,9-11,13,15-17,19-21,23-25H,1,7-8H2,2-3H3 |
| InChI Key | ZSQNSOMLDLXYKB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H28O11 |
| Molecular Weight | 444.40 g/mol |
| Exact Mass | 444.16316171 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -1.25 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of methyl 3-ethenyl-4-(4-methoxy-4-oxobut-1-enyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/7315ece0-8096-11ee-9de8-1552ebb84f07.jpg "2D Structure of methyl 3-ethenyl-4-(4-methoxy-4-oxobut-1-enyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7115 | 71.15% |
| Caco-2 | - | 0.8611 | 86.11% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7316 | 73.16% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.7242 | 72.42% |
| OATP1B3 inhibitior | + | 0.9460 | 94.60% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8561 | 85.61% |
| P-glycoprotein inhibitior | - | 0.6964 | 69.64% |
| P-glycoprotein substrate | - | 0.7729 | 77.29% |
| CYP3A4 substrate | + | 0.6245 | 62.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8778 | 87.78% |
| CYP3A4 inhibition | - | 0.8453 | 84.53% |
| CYP2C9 inhibition | - | 0.8995 | 89.95% |
| CYP2C19 inhibition | - | 0.8828 | 88.28% |
| CYP2D6 inhibition | - | 0.9122 | 91.22% |
| CYP1A2 inhibition | - | 0.9232 | 92.32% |
| CYP2C8 inhibition | + | 0.4570 | 45.70% |
| CYP inhibitory promiscuity | - | 0.8973 | 89.73% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7929 | 79.29% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9517 | 95.17% |
| Skin irritation | - | 0.7898 | 78.98% |
| Skin corrosion | - | 0.9521 | 95.21% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.6341 | 63.41% |
| Hepatotoxicity | - | 0.7716 | 77.16% |
| skin sensitisation | - | 0.8681 | 86.81% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6452 | 64.52% |
| Acute Oral Toxicity (c) | III | 0.5581 | 55.81% |
| Estrogen receptor binding | + | 0.6599 | 65.99% |
| Androgen receptor binding | - | 0.5252 | 52.52% |
| Thyroid receptor binding | - | 0.5168 | 51.68% |
| Glucocorticoid receptor binding | + | 0.5931 | 59.31% |
| Aromatase binding | + | 0.5698 | 56.98% |
| PPAR gamma | + | 0.5757 | 57.57% |
| Honey bee toxicity | - | 0.7793 | 77.93% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.7946 | 79.46% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.54% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.32% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.24% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.89% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.10% | 96.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.79% | 91.24% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.74% | 89.34% |
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 | 85414570 |
| LOTUS | LTS0117454 |
| wikiData | Q105382651 |