2-(5-Hydroxy-4-methoxy-7-methylnaphthalen-2-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol
| Internal ID | 407dbbee-3c99-42bf-a452-af4ff2e293f8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2-(5-hydroxy-4-methoxy-7-methylnaphthalen-2-yl)oxy-5-(hydroxymethyl)oxolane-3,4-diol |
| SMILES (Canonical) | CC1=CC2=CC(=CC(=C2C(=C1)O)OC)OC3C(C(C(O3)CO)O)O |
| SMILES (Isomeric) | CC1=CC2=CC(=CC(=C2C(=C1)O)OC)OC3C(C(C(O3)CO)O)O |
| InChI | InChI=1S/C17H20O7/c1-8-3-9-5-10(6-12(22-2)14(9)11(19)4-8)23-17-16(21)15(20)13(7-18)24-17/h3-6,13,15-21H,7H2,1-2H3 |
| InChI Key | IMLIYWRDHLXLPQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H20O7 |
| Molecular Weight | 336.30 g/mol |
| Exact Mass | 336.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 0.68 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6986 | 69.86% |
| Caco-2 | - | 0.6658 | 66.58% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5785 | 57.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9252 | 92.52% |
| OATP1B3 inhibitior | + | 0.9521 | 95.21% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5972 | 59.72% |
| P-glycoprotein inhibitior | - | 0.8590 | 85.90% |
| P-glycoprotein substrate | - | 0.8866 | 88.66% |
| CYP3A4 substrate | + | 0.5230 | 52.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7872 | 78.72% |
| CYP3A4 inhibition | - | 0.7841 | 78.41% |
| CYP2C9 inhibition | - | 0.7998 | 79.98% |
| CYP2C19 inhibition | - | 0.7554 | 75.54% |
| CYP2D6 inhibition | - | 0.8621 | 86.21% |
| CYP1A2 inhibition | - | 0.6659 | 66.59% |
| CYP2C8 inhibition | - | 0.6082 | 60.82% |
| CYP inhibitory promiscuity | + | 0.5535 | 55.35% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5446 | 54.46% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9392 | 93.92% |
| Skin irritation | - | 0.8277 | 82.77% |
| Skin corrosion | - | 0.9593 | 95.93% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4203 | 42.03% |
| Micronuclear | + | 0.5959 | 59.59% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8655 | 86.55% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7227 | 72.27% |
| Acute Oral Toxicity (c) | III | 0.6923 | 69.23% |
| Estrogen receptor binding | + | 0.5464 | 54.64% |
| Androgen receptor binding | - | 0.6681 | 66.81% |
| Thyroid receptor binding | + | 0.5374 | 53.74% |
| Glucocorticoid receptor binding | + | 0.6448 | 64.48% |
| Aromatase binding | + | 0.6792 | 67.92% |
| PPAR gamma | + | 0.6478 | 64.78% |
| Honey bee toxicity | - | 0.8488 | 84.88% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.7979 | 79.79% |
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 | 98.42% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.04% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.70% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.48% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.53% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.00% | 92.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.40% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.41% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.37% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.23% | 89.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.76% | 99.15% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.58% | 97.36% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.91% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.75% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.64% | 95.56% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.54% | 93.18% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.71% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.89% | 86.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.16% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162899628 |
| LOTUS | LTS0221839 |
| wikiData | Q104168923 |