(E)-3-[3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5-methoxyphenyl]prop-2-enoic acid
| Internal ID | 8d9a2f6b-97fc-42e7-93c0-9d1a1fd6eac7 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (E)-3-[3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5-methoxyphenyl]prop-2-enoic acid |
| SMILES (Canonical) | COC1C(OC(C(C1O)O)OC2=CC(=CC(=C2)OC)C=CC(=O)O)CO |
| SMILES (Isomeric) | CO[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)OC2=CC(=CC(=C2)OC)/C=C/C(=O)O)CO |
| InChI | InChI=1S/C17H22O9/c1-23-10-5-9(3-4-13(19)20)6-11(7-10)25-17-15(22)14(21)16(24-2)12(8-18)26-17/h3-7,12,14-18,21-22H,8H2,1-2H3,(H,19,20)/b4-3+/t12-,14-,15-,16-,17-/m1/s1 |
| InChI Key | ZVVSZNWJZQTVKI-DRSKPYQBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22O9 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.12638228 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.37 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (E)-3-[3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5-methoxyphenyl]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5a7e8630-8453-11ee-a734-a71c193bb2da.jpg "2D Structure of (E)-3-[3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5-methoxyphenyl]prop-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5551 | 55.51% |
| Caco-2 | - | 0.7205 | 72.05% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7890 | 78.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9057 | 90.57% |
| OATP1B3 inhibitior | + | 0.9447 | 94.47% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5465 | 54.65% |
| P-glycoprotein inhibitior | - | 0.8380 | 83.80% |
| P-glycoprotein substrate | - | 0.9027 | 90.27% |
| CYP3A4 substrate | + | 0.5147 | 51.47% |
| CYP2C9 substrate | - | 0.8014 | 80.14% |
| CYP2D6 substrate | - | 0.8638 | 86.38% |
| CYP3A4 inhibition | - | 0.7214 | 72.14% |
| CYP2C9 inhibition | - | 0.8412 | 84.12% |
| CYP2C19 inhibition | - | 0.7719 | 77.19% |
| CYP2D6 inhibition | - | 0.8876 | 88.76% |
| CYP1A2 inhibition | - | 0.8412 | 84.12% |
| CYP2C8 inhibition | - | 0.6919 | 69.19% |
| CYP inhibitory promiscuity | - | 0.5330 | 53.30% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6894 | 68.94% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.8716 | 87.16% |
| Skin irritation | - | 0.8185 | 81.85% |
| Skin corrosion | - | 0.9672 | 96.72% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6200 | 62.00% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.7875 | 78.75% |
| skin sensitisation | - | 0.8259 | 82.59% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8157 | 81.57% |
| Acute Oral Toxicity (c) | III | 0.7238 | 72.38% |
| Estrogen receptor binding | - | 0.4833 | 48.33% |
| Androgen receptor binding | - | 0.5541 | 55.41% |
| Thyroid receptor binding | + | 0.5638 | 56.38% |
| Glucocorticoid receptor binding | + | 0.5507 | 55.07% |
| Aromatase binding | + | 0.5757 | 57.57% |
| PPAR gamma | + | 0.5518 | 55.18% |
| Honey bee toxicity | - | 0.8313 | 83.13% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.7106 | 71.06% |
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 | 97.13% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.15% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.67% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.64% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.48% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.64% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.81% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.03% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.72% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.75% | 92.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.76% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.18% | 85.14% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.83% | 97.36% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.70% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.15% | 90.00% |
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 | 102274089 |
| LOTUS | LTS0259940 |
| wikiData | Q105384697 |