[5-Hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-phenacylbenzoate
| Internal ID | 2a7a1ab4-4bac-4831-90fd-ddfe6c81d107 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes > Stilbene glycosides |
| IUPAC Name | [5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-phenacylbenzoate |
| SMILES (Canonical) | C1=CC=C(C=C1)C(=O)CC2=CC=CC=C2C(=O)OCC3=C(C=CC(=C3)O)OC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)C(=O)CC2=CC=CC=C2C(=O)OCC3=C(C=CC(=C3)O)OC4C(C(C(C(O4)CO)O)O)O |
| InChI | InChI=1S/C28H28O10/c29-14-23-24(32)25(33)26(34)28(38-23)37-22-11-10-19(30)12-18(22)15-36-27(35)20-9-5-4-8-17(20)13-21(31)16-6-2-1-3-7-16/h1-12,23-26,28-30,32-34H,13-15H2 |
| InChI Key | VHDJHNGKXWBNIQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H28O10 |
| Molecular Weight | 524.50 g/mol |
| Exact Mass | 524.16824709 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.35 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [5-Hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-phenacylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/5-hydroxy-2-345-trihydroxy-6-hydroxymethyloxan-2-yloxyphenylmethyl-2-phenacylbenzoate.jpg "2D Structure of [5-Hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-phenacylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8486 | 84.86% |
| Caco-2 | - | 0.9272 | 92.72% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5987 | 59.87% |
| OATP2B1 inhibitior | - | 0.8342 | 83.42% |
| OATP1B1 inhibitior | + | 0.8764 | 87.64% |
| OATP1B3 inhibitior | + | 0.9110 | 91.10% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8285 | 82.85% |
| P-glycoprotein inhibitior | + | 0.6660 | 66.60% |
| P-glycoprotein substrate | - | 0.7922 | 79.22% |
| CYP3A4 substrate | + | 0.5764 | 57.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.8952 | 89.52% |
| CYP2C9 inhibition | - | 0.8575 | 85.75% |
| CYP2C19 inhibition | - | 0.9183 | 91.83% |
| CYP2D6 inhibition | - | 0.9465 | 94.65% |
| CYP1A2 inhibition | - | 0.9411 | 94.11% |
| CYP2C8 inhibition | + | 0.7869 | 78.69% |
| CYP inhibitory promiscuity | - | 0.8511 | 85.11% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7170 | 71.70% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.9055 | 90.55% |
| Skin irritation | - | 0.8737 | 87.37% |
| Skin corrosion | - | 0.9669 | 96.69% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3803 | 38.03% |
| Micronuclear | + | 0.5233 | 52.33% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8775 | 87.75% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5718 | 57.18% |
| Acute Oral Toxicity (c) | III | 0.5828 | 58.28% |
| Estrogen receptor binding | + | 0.8207 | 82.07% |
| Androgen receptor binding | + | 0.6341 | 63.41% |
| Thyroid receptor binding | - | 0.4934 | 49.34% |
| Glucocorticoid receptor binding | - | 0.4774 | 47.74% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7412 | 74.12% |
| Honey bee toxicity | - | 0.7326 | 73.26% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.8255 | 82.55% |
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 | 96.03% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.54% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.14% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.29% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.32% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.80% | 98.95% |
| CHEMBL3891 | P07384 | Calpain 1 | 86.57% | 93.04% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.52% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.23% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.47% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.69% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.04% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.72% | 95.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.76% | 94.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.22% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162967727 |
| LOTUS | LTS0115802 |
| wikiData | Q105286323 |