[(2R,3S,4R,5R,6S)-6-[3-(3,4-dimethoxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate
| Internal ID | 2d88ee43-01a7-46b3-be5b-46fbfe1e731c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [(2R,3S,4R,5R,6S)-6-[3-(3,4-dimethoxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H32O15/c1-42-18-6-5-14(10-19(18)43-2)25(37)23-15(33)11-16(34)24(27(23)39)31-29(41)28(40)30(21(12-32)45-31)46-22(36)7-4-13-8-17(35)26(38)20(9-13)44-3/h4-11,21,28-35,38-41H,12H2,1-3H3/b7-4+/t21-,28-,29-,30-,31+/m1/s1 |
| InChI Key | BGJBKQGLLFXZSS-LLXODAAWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H32O15 |
| Molecular Weight | 644.60 g/mol |
| Exact Mass | 644.17412031 g/mol |
| Topological Polar Surface Area (TPSA) | 242.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.25 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4R,5R,6S)-6-[3-(3,4-dimethoxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/372e87b0-80bc-11ee-a569-6510754179f6.jpg "2D Structure of [(2R,3S,4R,5R,6S)-6-[3-(3,4-dimethoxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6112 | 61.12% |
| Caco-2 | - | 0.8777 | 87.77% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6762 | 67.62% |
| OATP2B1 inhibitior | + | 0.5652 | 56.52% |
| OATP1B1 inhibitior | + | 0.8337 | 83.37% |
| OATP1B3 inhibitior | + | 0.9042 | 90.42% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6950 | 69.50% |
| P-glycoprotein inhibitior | + | 0.7241 | 72.41% |
| P-glycoprotein substrate | + | 0.5300 | 53.00% |
| CYP3A4 substrate | + | 0.6365 | 63.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8610 | 86.10% |
| CYP3A4 inhibition | - | 0.6525 | 65.25% |
| CYP2C9 inhibition | - | 0.7857 | 78.57% |
| CYP2C19 inhibition | - | 0.8461 | 84.61% |
| CYP2D6 inhibition | - | 0.8931 | 89.31% |
| CYP1A2 inhibition | - | 0.8879 | 88.79% |
| CYP2C8 inhibition | + | 0.8500 | 85.00% |
| CYP inhibitory promiscuity | - | 0.5885 | 58.85% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7295 | 72.95% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9065 | 90.65% |
| Skin irritation | - | 0.8653 | 86.53% |
| Skin corrosion | - | 0.9577 | 95.77% |
| Ames mutagenesis | - | 0.5982 | 59.82% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7621 | 76.21% |
| Micronuclear | + | 0.6333 | 63.33% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8987 | 89.87% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.9099 | 90.99% |
| Acute Oral Toxicity (c) | III | 0.6637 | 66.37% |
| Estrogen receptor binding | + | 0.7823 | 78.23% |
| Androgen receptor binding | + | 0.6492 | 64.92% |
| Thyroid receptor binding | + | 0.5289 | 52.89% |
| Glucocorticoid receptor binding | + | 0.6957 | 69.57% |
| Aromatase binding | + | 0.5603 | 56.03% |
| PPAR gamma | + | 0.6402 | 64.02% |
| Honey bee toxicity | - | 0.8392 | 83.92% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9163 | 91.63% |
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 | 98.68% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.83% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.36% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.51% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.89% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 93.85% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.39% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.75% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.68% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.44% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.35% | 90.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.19% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.46% | 97.09% |
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 | 163191028 |
| LOTUS | LTS0119835 |
| wikiData | Q104935575 |