methyl (4S,5E,6R)-6-(3,4-dihydroxyphenyl)-4-(2-ethoxy-2-oxoethyl)-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
| Internal ID | ee01e76b-e69c-443e-ae77-9b0acb10c390 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | methyl (4S,5E,6R)-6-(3,4-dihydroxyphenyl)-4-(2-ethoxy-2-oxoethyl)-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H32O13/c1-4-15-13(9-19(29)35-5-2)14(23(33)34-3)11-36-25(15,12-6-7-16(27)17(28)8-12)38-24-22(32)21(31)20(30)18(10-26)37-24/h4,6-8,11,13,18,20-22,24,26-28,30-32H,5,9-10H2,1-3H3/b15-4+/t13-,18-,20-,21+,22-,24+,25+/m1/s1 |
| InChI Key | SFNBCXIMYSWEIX-RAHSODPXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O13 |
| Molecular Weight | 540.50 g/mol |
| Exact Mass | 540.18429107 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.33 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of methyl (4S,5E,6R)-6-(3,4-dihydroxyphenyl)-4-(2-ethoxy-2-oxoethyl)-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/053c41c0-879b-11ee-9b7f-990497cd5475.jpg "2D Structure of methyl (4S,5E,6R)-6-(3,4-dihydroxyphenyl)-4-(2-ethoxy-2-oxoethyl)-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5757 | 57.57% |
| Caco-2 | - | 0.8078 | 80.78% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.7473 | 74.73% |
| OATP2B1 inhibitior | - | 0.8634 | 86.34% |
| OATP1B1 inhibitior | + | 0.7971 | 79.71% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5566 | 55.66% |
| P-glycoprotein inhibitior | - | 0.4656 | 46.56% |
| P-glycoprotein substrate | - | 0.5382 | 53.82% |
| CYP3A4 substrate | + | 0.6678 | 66.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8751 | 87.51% |
| CYP3A4 inhibition | - | 0.7634 | 76.34% |
| CYP2C9 inhibition | - | 0.7192 | 71.92% |
| CYP2C19 inhibition | - | 0.6713 | 67.13% |
| CYP2D6 inhibition | - | 0.9330 | 93.30% |
| CYP1A2 inhibition | - | 0.8388 | 83.88% |
| CYP2C8 inhibition | + | 0.7066 | 70.66% |
| CYP inhibitory promiscuity | - | 0.7023 | 70.23% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6434 | 64.34% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9319 | 93.19% |
| Skin irritation | - | 0.8172 | 81.72% |
| Skin corrosion | - | 0.9480 | 94.80% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4440 | 44.40% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.7324 | 73.24% |
| skin sensitisation | - | 0.8336 | 83.36% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5881 | 58.81% |
| Acute Oral Toxicity (c) | III | 0.6123 | 61.23% |
| Estrogen receptor binding | + | 0.7843 | 78.43% |
| Androgen receptor binding | + | 0.7138 | 71.38% |
| Thyroid receptor binding | - | 0.5492 | 54.92% |
| Glucocorticoid receptor binding | + | 0.7718 | 77.18% |
| Aromatase binding | + | 0.6417 | 64.17% |
| PPAR gamma | + | 0.5608 | 56.08% |
| Honey bee toxicity | - | 0.6806 | 68.06% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9490 | 94.90% |
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 | 98.45% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.12% | 83.82% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.11% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.02% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.31% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.73% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.62% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.37% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.98% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.60% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.76% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.35% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.64% | 96.90% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.06% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.56% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.25% | 94.33% |
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 | 163193517 |
| LOTUS | LTS0213205 |
| wikiData | Q105251881 |