2-(8-Hydroxynaphthalen-1-yl)oxy-6-methyloxane-3,4,5-triol
| Internal ID | a4292a76-f468-4e91-92dc-21337841d4c6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2-(8-hydroxynaphthalen-1-yl)oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=CC=CC3=C2C(=CC=C3)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2=CC=CC3=C2C(=CC=C3)O)O)O)O |
| InChI | InChI=1S/C16H18O6/c1-8-13(18)14(19)15(20)16(21-8)22-11-7-3-5-9-4-2-6-10(17)12(9)11/h2-8,13-20H,1H3 |
| InChI Key | COYQMRKCMVTQJJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H18O6 |
| Molecular Weight | 306.31 g/mol |
| Exact Mass | 306.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.75 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7250 | 72.50% |
| Caco-2 | + | 0.5135 | 51.35% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4680 | 46.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9552 | 95.52% |
| OATP1B3 inhibitior | + | 0.9713 | 97.13% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9387 | 93.87% |
| P-glycoprotein inhibitior | - | 0.8968 | 89.68% |
| P-glycoprotein substrate | - | 0.8966 | 89.66% |
| CYP3A4 substrate | - | 0.5262 | 52.62% |
| CYP2C9 substrate | - | 0.6198 | 61.98% |
| CYP2D6 substrate | - | 0.7930 | 79.30% |
| CYP3A4 inhibition | - | 0.7770 | 77.70% |
| CYP2C9 inhibition | - | 0.9533 | 95.33% |
| CYP2C19 inhibition | - | 0.9235 | 92.35% |
| CYP2D6 inhibition | - | 0.9393 | 93.93% |
| CYP1A2 inhibition | + | 0.5994 | 59.94% |
| CYP2C8 inhibition | - | 0.6845 | 68.45% |
| CYP inhibitory promiscuity | - | 0.6375 | 63.75% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5140 | 51.40% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.5527 | 55.27% |
| Skin irritation | - | 0.6356 | 63.56% |
| Skin corrosion | - | 0.9185 | 91.85% |
| Ames mutagenesis | + | 0.5463 | 54.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7118 | 71.18% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8567 | 85.67% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6827 | 68.27% |
| Acute Oral Toxicity (c) | III | 0.6642 | 66.42% |
| Estrogen receptor binding | - | 0.6590 | 65.90% |
| Androgen receptor binding | - | 0.7735 | 77.35% |
| Thyroid receptor binding | + | 0.7090 | 70.90% |
| Glucocorticoid receptor binding | - | 0.5723 | 57.23% |
| Aromatase binding | - | 0.5131 | 51.31% |
| PPAR gamma | + | 0.6953 | 69.53% |
| Honey bee toxicity | - | 0.9049 | 90.49% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5350 | 53.50% |
| Fish aquatic toxicity | + | 0.8968 | 89.68% |
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 | 97.01% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.26% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.26% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.18% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.63% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.99% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.14% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.58% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.55% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.02% | 94.75% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 80.90% | 94.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163066103 |
| LOTUS | LTS0259009 |
| wikiData | Q103817915 |