[2-[(2R,3S,4R,5R,6S)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-phenacylbenzoate
| Internal ID | 56614c37-cf67-4359-b9e6-3a6febb0f74c |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes > Stilbene glycosides |
| IUPAC Name | [2-[(2R,3S,4R,5R,6S)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]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)COC(=O)C5=CC=CC=C5)O)O)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)C(=O)CC2=CC=CC=C2C(=O)OCC3=C(C=CC(=C3)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)COC(=O)C5=CC=CC=C5)O)O)O |
| InChI | InChI=1S/C35H32O11/c36-25-15-16-28(45-35-32(40)31(39)30(38)29(46-35)20-44-33(41)22-11-5-2-6-12-22)24(17-25)19-43-34(42)26-14-8-7-13-23(26)18-27(37)21-9-3-1-4-10-21/h1-17,29-32,35-36,38-40H,18-20H2/t29-,30-,31+,32-,35-/m0/s1 |
| InChI Key | BLJOCMFYBRPSHN-FYRBEURXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H32O11 |
| Molecular Weight | 628.60 g/mol |
| Exact Mass | 628.19446183 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of [2-[(2R,3S,4R,5R,6S)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-phenacylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/6ca5ccc0-8651-11ee-8188-4d850ffd8ab3.jpg "2D Structure of [2-[(2R,3S,4R,5R,6S)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxyphenyl]methyl 2-phenacylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8356 | 83.56% |
| Caco-2 | - | 0.9060 | 90.60% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6628 | 66.28% |
| OATP2B1 inhibitior | - | 0.7000 | 70.00% |
| OATP1B1 inhibitior | + | 0.8611 | 86.11% |
| OATP1B3 inhibitior | + | 0.8425 | 84.25% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8795 | 87.95% |
| P-glycoprotein inhibitior | + | 0.7986 | 79.86% |
| P-glycoprotein substrate | - | 0.7198 | 71.98% |
| CYP3A4 substrate | + | 0.5924 | 59.24% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8661 | 86.61% |
| CYP3A4 inhibition | - | 0.9036 | 90.36% |
| CYP2C9 inhibition | - | 0.8004 | 80.04% |
| CYP2C19 inhibition | - | 0.8972 | 89.72% |
| CYP2D6 inhibition | - | 0.9412 | 94.12% |
| CYP1A2 inhibition | - | 0.9241 | 92.41% |
| CYP2C8 inhibition | + | 0.7991 | 79.91% |
| CYP inhibitory promiscuity | - | 0.8394 | 83.94% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6786 | 67.86% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.8969 | 89.69% |
| Skin irritation | - | 0.8697 | 86.97% |
| Skin corrosion | - | 0.9621 | 96.21% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7080 | 70.80% |
| Micronuclear | + | 0.5907 | 59.07% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8739 | 87.39% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7385 | 73.85% |
| Acute Oral Toxicity (c) | III | 0.6779 | 67.79% |
| Estrogen receptor binding | + | 0.8074 | 80.74% |
| Androgen receptor binding | + | 0.6558 | 65.58% |
| Thyroid receptor binding | + | 0.5195 | 51.95% |
| Glucocorticoid receptor binding | + | 0.6433 | 64.33% |
| Aromatase binding | - | 0.5638 | 56.38% |
| PPAR gamma | + | 0.7666 | 76.66% |
| Honey bee toxicity | - | 0.7587 | 75.87% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.8981 | 89.81% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.04% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.97% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.84% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.76% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.87% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.30% | 98.95% |
| CHEMBL3891 | P07384 | Calpain 1 | 86.20% | 93.04% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.12% | 94.73% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.76% | 83.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.14% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.05% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.96% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.92% | 95.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.19% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.67% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.50% | 94.00% |
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 | 101930400 |
| LOTUS | LTS0144720 |
| wikiData | Q104938043 |