2-(2-Hydroxy-3-methoxy-8-methylnaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 9e3c78d1-fde1-4073-b7a1-313f8a8b3c56 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2-(2-hydroxy-3-methoxy-8-methylnaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1=C2C(=CC=C1)C=C(C(=C2OC3C(C(C(C(O3)CO)O)O)O)O)OC |
| SMILES (Isomeric) | CC1=C2C(=CC=C1)C=C(C(=C2OC3C(C(C(C(O3)CO)O)O)O)O)OC |
| InChI | InChI=1S/C18H22O8/c1-8-4-3-5-9-6-10(24-2)14(21)17(12(8)9)26-18-16(23)15(22)13(20)11(7-19)25-18/h3-6,11,13,15-16,18-23H,7H2,1-2H3 |
| InChI Key | BZUMTVMELMBYKK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H22O8 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.04 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6042 | 60.42% |
| Caco-2 | - | 0.8090 | 80.90% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.4706 | 47.06% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8674 | 86.74% |
| OATP1B3 inhibitior | + | 0.9708 | 97.08% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8038 | 80.38% |
| P-glycoprotein inhibitior | - | 0.8307 | 83.07% |
| P-glycoprotein substrate | - | 0.7747 | 77.47% |
| CYP3A4 substrate | + | 0.5604 | 56.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7872 | 78.72% |
| CYP3A4 inhibition | - | 0.8798 | 87.98% |
| CYP2C9 inhibition | - | 0.9060 | 90.60% |
| CYP2C19 inhibition | - | 0.8459 | 84.59% |
| CYP2D6 inhibition | - | 0.8761 | 87.61% |
| CYP1A2 inhibition | - | 0.7073 | 70.73% |
| CYP2C8 inhibition | + | 0.6943 | 69.43% |
| CYP inhibitory promiscuity | - | 0.7185 | 71.85% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6992 | 69.92% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9063 | 90.63% |
| Skin irritation | - | 0.8375 | 83.75% |
| Skin corrosion | - | 0.9595 | 95.95% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4576 | 45.76% |
| Micronuclear | + | 0.6059 | 60.59% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.9116 | 91.16% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8691 | 86.91% |
| Acute Oral Toxicity (c) | III | 0.6900 | 69.00% |
| Estrogen receptor binding | + | 0.5448 | 54.48% |
| Androgen receptor binding | - | 0.5851 | 58.51% |
| Thyroid receptor binding | + | 0.5904 | 59.04% |
| Glucocorticoid receptor binding | + | 0.6891 | 68.91% |
| Aromatase binding | + | 0.5772 | 57.72% |
| PPAR gamma | + | 0.5290 | 52.90% |
| Honey bee toxicity | - | 0.8995 | 89.95% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.6653 | 66.53% |
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 | 98.84% | 91.11% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 96.79% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.18% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.74% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.17% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.54% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.02% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.23% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.89% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.56% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.40% | 89.62% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.69% | 92.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.21% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.83% | 85.14% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 80.85% | 94.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.71% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.30% | 96.21% |
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 | 162923490 |
| LOTUS | LTS0259629 |
| wikiData | Q105101947 |