[(E)-3-[4-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
| Internal ID | cc48a5a1-a9c8-4aec-a206-2388274b293c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [(E)-3-[4-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H42O16/c1-16-25(37)27(39)29(41)32(46-16)49-31-28(40)26(38)23(15-34)47-33(31)48-30-21(43-3)13-18(14-22(30)44-4)6-5-11-45-24(36)10-8-17-7-9-19(35)20(12-17)42-2/h5-10,12-14,16,23,25-29,31-35,37-41H,11,15H2,1-4H3/b6-5+,10-8+/t16?,23?,25?,26-,27?,28+,29?,31?,32?,33+/m1/s1 |
| InChI Key | ZJVODMOTEMJMED-RMNZLGFASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H42O16 |
| Molecular Weight | 694.70 g/mol |
| Exact Mass | 694.24728525 g/mol |
| Topological Polar Surface Area (TPSA) | 233.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | -0.28 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of [(E)-3-[4-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/9fa35960-8615-11ee-939f-e3a6df5dc3cd.jpg "2D Structure of [(E)-3-[4-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7408 | 74.08% |
| Caco-2 | - | 0.8761 | 87.61% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8857 | 88.57% |
| Subcellular localzation | Mitochondria | 0.5862 | 58.62% |
| OATP2B1 inhibitior | - | 0.5791 | 57.91% |
| OATP1B1 inhibitior | + | 0.8725 | 87.25% |
| OATP1B3 inhibitior | + | 0.9656 | 96.56% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9035 | 90.35% |
| P-glycoprotein inhibitior | + | 0.6454 | 64.54% |
| P-glycoprotein substrate | - | 0.6338 | 63.38% |
| CYP3A4 substrate | + | 0.6537 | 65.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8676 | 86.76% |
| 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 | + | 0.7232 | 72.32% |
| CYP inhibitory promiscuity | - | 0.7198 | 71.98% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6809 | 68.09% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9125 | 91.25% |
| Skin irritation | - | 0.8607 | 86.07% |
| Skin corrosion | - | 0.9633 | 96.33% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6450 | 64.50% |
| Micronuclear | + | 0.5033 | 50.33% |
| Hepatotoxicity | - | 0.8000 | 80.00% |
| skin sensitisation | - | 0.8701 | 87.01% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.9313 | 93.13% |
| Acute Oral Toxicity (c) | III | 0.7461 | 74.61% |
| Estrogen receptor binding | + | 0.7641 | 76.41% |
| Androgen receptor binding | + | 0.5753 | 57.53% |
| Thyroid receptor binding | + | 0.5744 | 57.44% |
| Glucocorticoid receptor binding | + | 0.6905 | 69.05% |
| Aromatase binding | + | 0.5761 | 57.61% |
| PPAR gamma | + | 0.7012 | 70.12% |
| Honey bee toxicity | - | 0.7146 | 71.46% |
| Biodegradation | - | 0.8000 | 80.00% |
| 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 | 99.54% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.53% | 91.49% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 98.30% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.97% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.61% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.90% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.20% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.39% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 91.58% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.35% | 94.73% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.04% | 97.36% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.43% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163034681 |
| LOTUS | LTS0250547 |
| wikiData | Q105378184 |