2-[1,5-Bis(3,4-dimethoxyphenyl)-1-methoxypent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 30a07993-164a-4b7d-ad90-7bdc9917d000 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | 2-[1,5-bis(3,4-dimethoxyphenyl)-1-methoxypent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H36O11/c1-33-18-11-9-16(13-21(18)35-3)7-6-8-20(38-28-26(32)25(31)24(30)23(15-29)39-28)27(37-5)17-10-12-19(34-2)22(14-17)36-4/h9-14,20,23-32H,8,15H2,1-5H3 |
| InChI Key | SLWIUACHMZHULA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36O11 |
| Molecular Weight | 548.60 g/mol |
| Exact Mass | 548.22576196 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.04 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 2-[1,5-Bis(3,4-dimethoxyphenyl)-1-methoxypent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2-15-bis34-dimethoxyphenyl-1-methoxypent-4-yn-2-yloxy-6-hydroxymethyloxane-345-triol.jpg "2D Structure of 2-[1,5-Bis(3,4-dimethoxyphenyl)-1-methoxypent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8398 | 83.98% |
| Caco-2 | - | 0.8274 | 82.74% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6156 | 61.56% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.8686 | 86.86% |
| OATP1B3 inhibitior | + | 0.9324 | 93.24% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7849 | 78.49% |
| P-glycoprotein inhibitior | + | 0.6303 | 63.03% |
| P-glycoprotein substrate | - | 0.5940 | 59.40% |
| CYP3A4 substrate | + | 0.5729 | 57.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7916 | 79.16% |
| CYP3A4 inhibition | - | 0.6686 | 66.86% |
| CYP2C9 inhibition | - | 0.8444 | 84.44% |
| CYP2C19 inhibition | - | 0.8390 | 83.90% |
| CYP2D6 inhibition | - | 0.9073 | 90.73% |
| CYP1A2 inhibition | - | 0.7964 | 79.64% |
| CYP2C8 inhibition | + | 0.5069 | 50.69% |
| CYP inhibitory promiscuity | - | 0.6100 | 61.00% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6801 | 68.01% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9386 | 93.86% |
| Skin irritation | - | 0.8585 | 85.85% |
| Skin corrosion | - | 0.9555 | 95.55% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8952 | 89.52% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8741 | 87.41% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8115 | 81.15% |
| Acute Oral Toxicity (c) | III | 0.7452 | 74.52% |
| Estrogen receptor binding | + | 0.7933 | 79.33% |
| Androgen receptor binding | + | 0.6354 | 63.54% |
| Thyroid receptor binding | + | 0.6503 | 65.03% |
| Glucocorticoid receptor binding | + | 0.5863 | 58.63% |
| Aromatase binding | + | 0.5255 | 52.55% |
| PPAR gamma | + | 0.6467 | 64.67% |
| Honey bee toxicity | - | 0.7560 | 75.60% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6549 | 65.49% |
| Fish aquatic toxicity | + | 0.7248 | 72.48% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.88% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.66% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.01% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.21% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.54% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.51% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.69% | 90.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.40% | 90.20% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.09% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.68% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.48% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.39% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.22% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.21% | 86.92% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.92% | 92.94% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.55% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.34% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.69% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.64% | 97.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.11% | 97.36% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.55% | 94.45% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 80.37% | 97.88% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.34% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85173990 |
| LOTUS | LTS0024838 |
| wikiData | Q105255691 |