Methyl 4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(3-methylbut-2-enoxy)benzoate
| Internal ID | db36d1f6-c748-4687-838d-d94d398ed564 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | methyl 4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(3-methylbut-2-enoxy)benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H24O8/c1-10(2)6-7-24-13-8-11(17(22)23-3)4-5-12(13)25-18-16(21)15(20)14(9-19)26-18/h4-6,8,14-16,18-21H,7,9H2,1-3H3 |
| InChI Key | LTKOEKFHHKOTHT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H24O8 |
| Molecular Weight | 368.40 g/mol |
| Exact Mass | 368.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.64 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of Methyl 4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(3-methylbut-2-enoxy)benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-4-34-dihydroxy-5-hydroxymethyloxolan-2-yloxy-3-3-methylbut-2-enoxybenzoate.jpg "2D Structure of Methyl 4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(3-methylbut-2-enoxy)benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8370 | 83.70% |
| Caco-2 | - | 0.6028 | 60.28% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7577 | 75.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8926 | 89.26% |
| OATP1B3 inhibitior | + | 0.9563 | 95.63% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6898 | 68.98% |
| P-glycoprotein inhibitior | - | 0.8234 | 82.34% |
| P-glycoprotein substrate | - | 0.8509 | 85.09% |
| CYP3A4 substrate | + | 0.5463 | 54.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8554 | 85.54% |
| CYP3A4 inhibition | - | 0.8705 | 87.05% |
| CYP2C9 inhibition | - | 0.6729 | 67.29% |
| CYP2C19 inhibition | - | 0.6445 | 64.45% |
| CYP2D6 inhibition | - | 0.8576 | 85.76% |
| CYP1A2 inhibition | + | 0.5091 | 50.91% |
| CYP2C8 inhibition | + | 0.6456 | 64.56% |
| CYP inhibitory promiscuity | + | 0.5093 | 50.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6939 | 69.39% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.8980 | 89.80% |
| Skin irritation | - | 0.8075 | 80.75% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5941 | 59.41% |
| Micronuclear | - | 0.6386 | 63.86% |
| Hepatotoxicity | - | 0.5800 | 58.00% |
| skin sensitisation | - | 0.7601 | 76.01% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5741 | 57.41% |
| Acute Oral Toxicity (c) | III | 0.5962 | 59.62% |
| Estrogen receptor binding | + | 0.6674 | 66.74% |
| Androgen receptor binding | - | 0.6535 | 65.35% |
| Thyroid receptor binding | - | 0.5424 | 54.24% |
| Glucocorticoid receptor binding | - | 0.4808 | 48.08% |
| Aromatase binding | + | 0.5357 | 53.57% |
| PPAR gamma | + | 0.5900 | 59.00% |
| Honey bee toxicity | - | 0.8887 | 88.87% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8966 | 89.66% |
| Fish aquatic toxicity | + | 0.9252 | 92.52% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.56% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.19% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.72% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.56% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.55% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.61% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.36% | 86.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.86% | 95.83% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.73% | 94.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.61% | 96.95% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.53% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.66% | 95.89% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.38% | 89.34% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.05% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.22% | 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 | 163019497 |
| LOTUS | LTS0159283 |
| wikiData | Q105156990 |