[(2S,3S,4S,5S,6R)-2-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate
| Internal ID | e8fd6d11-0080-4c51-bba4-06804e22d93a |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes > Stilbene glycosides |
| IUPAC Name | [(2S,3S,4S,5S,6R)-2-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1=CC(=CC=C1C=CC2=C(C(=CC(=C2)O)O)OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1/C=C/C2=C(C(=CC(=C2)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O |
| InChI | InChI=1S/C27H26O13/c28-11-20-22(35)23(36)25(39-26(37)14-8-17(31)21(34)18(32)9-14)27(38-20)40-24-13(7-16(30)10-19(24)33)4-1-12-2-5-15(29)6-3-12/h1-10,20,22-23,25,27-36H,11H2/b4-1+/t20-,22-,23+,25+,27+/m1/s1 |
| InChI Key | HFVXPVDJOMGUNC-SKDFPRSTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H26O13 |
| Molecular Weight | 558.50 g/mol |
| Exact Mass | 558.13734088 g/mol |
| Topological Polar Surface Area (TPSA) | 227.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.13 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4S,5S,6R)-2-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/fb38f140-8734-11ee-bd0e-fd7ae99af2a4.jpg "2D Structure of [(2S,3S,4S,5S,6R)-2-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6182 | 61.82% |
| Caco-2 | - | 0.9135 | 91.35% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.6013 | 60.13% |
| OATP2B1 inhibitior | + | 0.5821 | 58.21% |
| OATP1B1 inhibitior | - | 0.3453 | 34.53% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8349 | 83.49% |
| P-glycoprotein inhibitior | - | 0.4343 | 43.43% |
| P-glycoprotein substrate | - | 0.7744 | 77.44% |
| CYP3A4 substrate | + | 0.6199 | 61.99% |
| CYP2C9 substrate | - | 0.6098 | 60.98% |
| CYP2D6 substrate | - | 0.8526 | 85.26% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.8632 | 86.32% |
| CYP2C19 inhibition | - | 0.8903 | 89.03% |
| CYP2D6 inhibition | - | 0.9150 | 91.50% |
| CYP1A2 inhibition | - | 0.9266 | 92.66% |
| CYP2C8 inhibition | + | 0.7944 | 79.44% |
| CYP inhibitory promiscuity | - | 0.6278 | 62.78% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7420 | 74.20% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.8622 | 86.22% |
| Skin irritation | - | 0.8211 | 82.11% |
| Skin corrosion | - | 0.9659 | 96.59% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7285 | 72.85% |
| Micronuclear | + | 0.5633 | 56.33% |
| Hepatotoxicity | - | 0.7050 | 70.50% |
| skin sensitisation | - | 0.7646 | 76.46% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.9245 | 92.45% |
| Acute Oral Toxicity (c) | III | 0.6845 | 68.45% |
| Estrogen receptor binding | + | 0.7086 | 70.86% |
| Androgen receptor binding | + | 0.7384 | 73.84% |
| Thyroid receptor binding | + | 0.5152 | 51.52% |
| Glucocorticoid receptor binding | - | 0.5255 | 52.55% |
| Aromatase binding | - | 0.5816 | 58.16% |
| PPAR gamma | + | 0.6011 | 60.11% |
| Honey bee toxicity | - | 0.7797 | 77.97% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9057 | 90.57% |
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 | 99.64% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 99.05% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.75% | 91.49% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 96.29% | 95.64% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.73% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.24% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.89% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.05% | 86.33% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 90.63% | 89.67% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 90.59% | 97.53% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.68% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.89% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.30% | 90.00% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 84.31% | 88.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.19% | 83.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.77% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.54% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.15% | 95.89% |
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 | 163038045 |
| LOTUS | LTS0273798 |
| wikiData | Q105027579 |