(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(5-methoxy-6-prop-2-enyl-1,3-benzodioxol-4-yl)oxane-3,4,5-triol
| Internal ID | 66706c62-9c7c-4fdc-9bb4-b7caf2da9351 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(5-methoxy-6-prop-2-enyl-1,3-benzodioxol-4-yl)oxane-3,4,5-triol |
| SMILES (Canonical) | COC1=C(C2=C(C=C1CC=C)OCO2)C3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | COC1=C(C2=C(C=C1CC=C)OCO2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| InChI | InChI=1S/C17H22O8/c1-3-4-8-5-9-16(24-7-23-9)11(15(8)22-2)17-14(21)13(20)12(19)10(6-18)25-17/h3,5,10,12-14,17-21H,1,4,6-7H2,2H3/t10-,12-,13+,14-,17+/m1/s1 |
| InChI Key | JWLMVCZLDCVNAM-HFVZKWEFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22O8 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | -0.33 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5913 | 59.13% |
| Caco-2 | - | 0.7730 | 77.30% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5609 | 56.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8550 | 85.50% |
| OATP1B3 inhibitior | + | 0.9661 | 96.61% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5544 | 55.44% |
| P-glycoprotein inhibitior | - | 0.8547 | 85.47% |
| P-glycoprotein substrate | - | 0.9052 | 90.52% |
| CYP3A4 substrate | + | 0.5076 | 50.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7066 | 70.66% |
| CYP3A4 inhibition | + | 0.5329 | 53.29% |
| CYP2C9 inhibition | - | 0.7499 | 74.99% |
| CYP2C19 inhibition | - | 0.6510 | 65.10% |
| CYP2D6 inhibition | - | 0.8028 | 80.28% |
| CYP1A2 inhibition | - | 0.8588 | 85.88% |
| CYP2C8 inhibition | - | 0.6987 | 69.87% |
| CYP inhibitory promiscuity | + | 0.7547 | 75.47% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5205 | 52.05% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9595 | 95.95% |
| Skin irritation | - | 0.7896 | 78.96% |
| Skin corrosion | - | 0.9339 | 93.39% |
| Ames mutagenesis | - | 0.6028 | 60.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4890 | 48.90% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8029 | 80.29% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7875 | 78.75% |
| Acute Oral Toxicity (c) | III | 0.6547 | 65.47% |
| Estrogen receptor binding | - | 0.5371 | 53.71% |
| Androgen receptor binding | + | 0.5744 | 57.44% |
| Thyroid receptor binding | + | 0.6017 | 60.17% |
| Glucocorticoid receptor binding | - | 0.5124 | 51.24% |
| Aromatase binding | - | 0.6169 | 61.69% |
| PPAR gamma | + | 0.6355 | 63.55% |
| Honey bee toxicity | - | 0.7774 | 77.74% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.8238 | 82.38% |
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 | 99.09% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.65% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.41% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.46% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.02% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.81% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.79% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.50% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.34% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.54% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.34% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.23% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.84% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.72% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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