(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol
| Internal ID | d425ca76-dc17-404d-904b-a671a751d339 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol |
| SMILES (Canonical) | COC1=C(C(=C(C=C1)C=CCOC2C(C(C(C(O2)CO)O)O)O)OC)OC |
| SMILES (Isomeric) | COC1=C(C(=C(C=C1)/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)OC |
| InChI | InChI=1S/C18H26O9/c1-23-11-7-6-10(16(24-2)17(11)25-3)5-4-8-26-18-15(22)14(21)13(20)12(9-19)27-18/h4-7,12-15,18-22H,8-9H2,1-3H3/b5-4+/t12-,13-,14+,15-,18-/m1/s1 |
| InChI Key | QLFKXHHDGADCAX-VKLSVLLSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H26O9 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.46 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/07/2r3s4s5r6r-2-hydroxymethyl-6-e-3-234-trimethoxyphenylprop-2-enoxyoxane-345-triol.jpg "2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7544 | 75.44% |
| Caco-2 | - | 0.7307 | 73.07% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5634 | 56.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8599 | 85.99% |
| OATP1B3 inhibitior | + | 0.9683 | 96.83% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7193 | 71.93% |
| P-glycoprotein inhibitior | - | 0.8035 | 80.35% |
| P-glycoprotein substrate | - | 0.8773 | 87.73% |
| CYP3A4 substrate | + | 0.5277 | 52.77% |
| CYP2C9 substrate | + | 0.5811 | 58.11% |
| CYP2D6 substrate | - | 0.8036 | 80.36% |
| CYP3A4 inhibition | - | 0.8482 | 84.82% |
| CYP2C9 inhibition | - | 0.8685 | 86.85% |
| CYP2C19 inhibition | - | 0.8260 | 82.60% |
| CYP2D6 inhibition | - | 0.8821 | 88.21% |
| CYP1A2 inhibition | - | 0.8638 | 86.38% |
| CYP2C8 inhibition | + | 0.4816 | 48.16% |
| CYP inhibitory promiscuity | - | 0.6072 | 60.72% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6753 | 67.53% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9677 | 96.77% |
| Skin irritation | - | 0.8542 | 85.42% |
| Skin corrosion | - | 0.9590 | 95.90% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5099 | 50.99% |
| Micronuclear | - | 0.5841 | 58.41% |
| Hepatotoxicity | - | 0.7915 | 79.15% |
| skin sensitisation | - | 0.8446 | 84.46% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7137 | 71.37% |
| Acute Oral Toxicity (c) | III | 0.7436 | 74.36% |
| Estrogen receptor binding | - | 0.5116 | 51.16% |
| Androgen receptor binding | - | 0.5762 | 57.62% |
| Thyroid receptor binding | + | 0.5603 | 56.03% |
| Glucocorticoid receptor binding | - | 0.5713 | 57.13% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.6949 | 69.49% |
| Honey bee toxicity | - | 0.8878 | 88.78% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.3735 | 37.35% |
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 |
|---|---|---|---|---|
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.68% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.54% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.78% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.89% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.78% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.27% | 86.92% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.28% | 89.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.42% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.31% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.64% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.32% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.66% | 89.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.27% | 97.36% |
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