8-Methoxy-1-naphthalenol-6-O-alpha-D-ribofuranoside
| Internal ID | 2ddf5c98-507c-4fbb-937f-5f4a4c262150 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (2R,3R,4S,5R)-2-(5-hydroxy-4-methoxynaphthalen-2-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol |
| SMILES (Canonical) | COC1=C2C(=CC(=C1)OC3C(C(C(O3)CO)O)O)C=CC=C2O |
| SMILES (Isomeric) | COC1=C2C(=CC(=C1)O[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C=CC=C2O |
| InChI | InChI=1S/C16H18O7/c1-21-11-6-9(5-8-3-2-4-10(18)13(8)11)22-16-15(20)14(19)12(7-17)23-16/h2-6,12,14-20H,7H2,1H3/t12-,14-,15-,16+/m1/s1 |
| InChI Key | PXAQGWCOXJEGQN-MIGQKNRLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H18O7 |
| Molecular Weight | 322.31 g/mol |
| Exact Mass | 322.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.37 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| 8-Methoxy-1-naphthalenol-6-O-alpha-D-ribofuranoside |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7163 | 71.63% |
| Caco-2 | - | 0.8006 | 80.06% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5646 | 56.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9284 | 92.84% |
| OATP1B3 inhibitior | + | 0.9668 | 96.68% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8031 | 80.31% |
| P-glycoprotein inhibitior | - | 0.9181 | 91.81% |
| P-glycoprotein substrate | - | 0.8680 | 86.80% |
| CYP3A4 substrate | + | 0.5297 | 52.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7747 | 77.47% |
| CYP3A4 inhibition | - | 0.8516 | 85.16% |
| CYP2C9 inhibition | - | 0.7803 | 78.03% |
| CYP2C19 inhibition | - | 0.7327 | 73.27% |
| CYP2D6 inhibition | - | 0.8895 | 88.95% |
| CYP1A2 inhibition | - | 0.6869 | 68.69% |
| CYP2C8 inhibition | + | 0.5055 | 50.55% |
| CYP inhibitory promiscuity | + | 0.5440 | 54.40% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4834 | 48.34% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.8852 | 88.52% |
| Skin irritation | - | 0.8094 | 80.94% |
| Skin corrosion | - | 0.9562 | 95.62% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5174 | 51.74% |
| Micronuclear | + | 0.5859 | 58.59% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8709 | 87.09% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5775 | 57.75% |
| Acute Oral Toxicity (c) | III | 0.7080 | 70.80% |
| Estrogen receptor binding | + | 0.5624 | 56.24% |
| Androgen receptor binding | - | 0.6206 | 62.06% |
| Thyroid receptor binding | + | 0.5557 | 55.57% |
| Glucocorticoid receptor binding | + | 0.6687 | 66.87% |
| Aromatase binding | + | 0.6763 | 67.63% |
| PPAR gamma | + | 0.6790 | 67.90% |
| Honey bee toxicity | - | 0.8894 | 88.94% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5749 | 57.49% |
| Fish aquatic toxicity | + | 0.7637 | 76.37% |
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 | 98.59% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.76% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.02% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.26% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.73% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.89% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.50% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.54% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.65% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.20% | 99.15% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.14% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.23% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.19% | 97.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.81% | 86.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.74% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25157559 |
| LOTUS | LTS0164881 |
| wikiData | Q77566489 |