1-[6-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl]ethanone
| Internal ID | 6c190057-1b5a-40a7-846b-dfffaaaae610 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 1-[6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl]ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H22O8/c1-8-4-10-5-11(26-19-18(24)16(22)13(7-20)27-19)6-12(25-3)15(10)17(23)14(8)9(2)21/h4-6,13,16,18-20,22-24H,7H2,1-3H3 |
| InChI Key | AVYRWRRYPRHDJL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O8 |
| Molecular Weight | 378.40 g/mol |
| Exact Mass | 378.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 0.88 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 1-[6-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/4fc11cb0-85ab-11ee-9876-c18f4c648777.jpg "2D Structure of 1-[6-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl]ethanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8046 | 80.46% |
| Caco-2 | - | 0.6367 | 63.67% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5975 | 59.75% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8752 | 87.52% |
| OATP1B3 inhibitior | + | 0.9317 | 93.17% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.5823 | 58.23% |
| P-glycoprotein inhibitior | - | 0.7574 | 75.74% |
| P-glycoprotein substrate | - | 0.7693 | 76.93% |
| CYP3A4 substrate | + | 0.5931 | 59.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8576 | 85.76% |
| CYP3A4 inhibition | - | 0.7809 | 78.09% |
| CYP2C9 inhibition | - | 0.7655 | 76.55% |
| CYP2C19 inhibition | - | 0.8004 | 80.04% |
| CYP2D6 inhibition | - | 0.9201 | 92.01% |
| CYP1A2 inhibition | - | 0.5981 | 59.81% |
| CYP2C8 inhibition | + | 0.5156 | 51.56% |
| CYP inhibitory promiscuity | - | 0.5085 | 50.85% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6256 | 62.56% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9276 | 92.76% |
| Skin irritation | - | 0.8322 | 83.22% |
| Skin corrosion | - | 0.9613 | 96.13% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5521 | 55.21% |
| Micronuclear | + | 0.6133 | 61.33% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8678 | 86.78% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7573 | 75.73% |
| Acute Oral Toxicity (c) | III | 0.6286 | 62.86% |
| Estrogen receptor binding | + | 0.7053 | 70.53% |
| Androgen receptor binding | - | 0.6504 | 65.04% |
| Thyroid receptor binding | - | 0.5567 | 55.67% |
| Glucocorticoid receptor binding | + | 0.5649 | 56.49% |
| Aromatase binding | + | 0.7086 | 70.86% |
| PPAR gamma | + | 0.6049 | 60.49% |
| Honey bee toxicity | - | 0.8237 | 82.37% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8889 | 88.89% |
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 | 98.97% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.41% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.07% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.52% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.14% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.42% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.09% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.75% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.69% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.29% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.10% | 96.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.07% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.96% | 97.36% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.73% | 92.94% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.37% | 99.15% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.08% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.44% | 90.00% |
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 | 162986866 |
| LOTUS | LTS0186870 |
| wikiData | Q103816485 |