[(E)-3-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
| Internal ID | a128135e-6fc3-4892-9adb-35d16455d41d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [(E)-3-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H50O20/c1-16-26(43)29(46)32(49)36(53-16)57-34-30(47)27(44)17(2)54-37(34)58-35-31(48)28(45)24(15-39)55-38(35)56-33-22(50-3)13-19(14-23(33)51-4)6-5-11-52-25(42)10-8-18-7-9-20(40)21(41)12-18/h5-10,12-14,16-17,24,26-32,34-41,43-49H,11,15H2,1-4H3/b6-5+,10-8+/t16-,17-,24+,26-,27-,28+,29+,30+,31-,32+,34+,35+,36-,37-,38-/m0/s1 |
| InChI Key | MYOGRNWRSTZKJK-HNGQABMHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H50O20 |
| Molecular Weight | 826.80 g/mol |
| Exact Mass | 826.28954398 g/mol |
| Topological Polar Surface Area (TPSA) | 302.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -1.73 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of [(E)-3-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/441ba3b0-83f7-11ee-a47f-bbe566ecfd28.jpg "2D Structure of [(E)-3-[4-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7408 | 74.08% |
| Caco-2 | - | 0.8758 | 87.58% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8857 | 88.57% |
| Subcellular localzation | Mitochondria | 0.5862 | 58.62% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.8799 | 87.99% |
| OATP1B3 inhibitior | + | 0.9656 | 96.56% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8388 | 83.88% |
| P-glycoprotein inhibitior | + | 0.6950 | 69.50% |
| P-glycoprotein substrate | - | 0.6024 | 60.24% |
| CYP3A4 substrate | + | 0.6642 | 66.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8661 | 86.61% |
| CYP3A4 inhibition | - | 0.8960 | 89.60% |
| CYP2C9 inhibition | - | 0.9133 | 91.33% |
| CYP2C19 inhibition | - | 0.9037 | 90.37% |
| CYP2D6 inhibition | - | 0.9119 | 91.19% |
| CYP1A2 inhibition | - | 0.9382 | 93.82% |
| CYP2C8 inhibition | + | 0.7273 | 72.73% |
| CYP inhibitory promiscuity | - | 0.7198 | 71.98% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6809 | 68.09% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9060 | 90.60% |
| Skin irritation | - | 0.8607 | 86.07% |
| Skin corrosion | - | 0.9633 | 96.33% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7175 | 71.75% |
| Micronuclear | + | 0.5033 | 50.33% |
| Hepatotoxicity | - | 0.8000 | 80.00% |
| skin sensitisation | - | 0.8701 | 87.01% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.9381 | 93.81% |
| Acute Oral Toxicity (c) | III | 0.7461 | 74.61% |
| Estrogen receptor binding | + | 0.7706 | 77.06% |
| Androgen receptor binding | + | 0.5908 | 59.08% |
| Thyroid receptor binding | + | 0.5822 | 58.22% |
| Glucocorticoid receptor binding | + | 0.6971 | 69.71% |
| Aromatase binding | + | 0.5524 | 55.24% |
| PPAR gamma | + | 0.7136 | 71.36% |
| Honey bee toxicity | - | 0.6777 | 67.77% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5255 | 52.55% |
| Fish aquatic toxicity | + | 0.8069 | 80.69% |
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 | 99.63% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.47% | 91.49% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 98.21% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.84% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.82% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.80% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.87% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.53% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 91.86% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.35% | 94.73% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.85% | 97.36% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.51% | 80.78% |
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 | 21579122 |
| LOTUS | LTS0054539 |
| wikiData | Q105175065 |