1,5-Bis(3,4-dimethoxyphenyl)-5-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-1-one
| Internal ID | 671f5346-6729-4458-a6f7-59e4198fcd25 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | 1,5-bis(3,4-dimethoxyphenyl)-5-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-1-one |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C(C(CCC(=O)C2=CC(=C(C=C2)OC)OC)OC3C(C(C(C(O3)CO)O)O)O)OC)OC |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)C(C(CCC(=O)C2=CC(=C(C=C2)OC)OC)OC3C(C(C(C(O3)CO)O)O)O)OC)OC |
| InChI | InChI=1S/C28H38O12/c1-34-18-9-6-15(12-21(18)36-3)17(30)8-11-20(39-28-26(33)25(32)24(31)23(14-29)40-28)27(38-5)16-7-10-19(35-2)22(13-16)37-4/h6-7,9-10,12-13,20,23-29,31-33H,8,11,14H2,1-5H3 |
| InChI Key | XVECPILXJDKZJX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O12 |
| Molecular Weight | 566.60 g/mol |
| Exact Mass | 566.23632664 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.26 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of 1,5-Bis(3,4-dimethoxyphenyl)-5-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/aba6d430-85a1-11ee-81b7-1d6d1904ac16.jpg "2D Structure of 1,5-Bis(3,4-dimethoxyphenyl)-5-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7668 | 76.68% |
| Caco-2 | - | 0.8302 | 83.02% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7726 | 77.26% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.8716 | 87.16% |
| OATP1B3 inhibitior | + | 0.9067 | 90.67% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9098 | 90.98% |
| P-glycoprotein inhibitior | + | 0.6792 | 67.92% |
| P-glycoprotein substrate | - | 0.5246 | 52.46% |
| CYP3A4 substrate | + | 0.5823 | 58.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8185 | 81.85% |
| CYP3A4 inhibition | - | 0.8404 | 84.04% |
| CYP2C9 inhibition | - | 0.6425 | 64.25% |
| CYP2C19 inhibition | - | 0.8431 | 84.31% |
| CYP2D6 inhibition | - | 0.9241 | 92.41% |
| CYP1A2 inhibition | - | 0.7747 | 77.47% |
| CYP2C8 inhibition | + | 0.4732 | 47.32% |
| CYP inhibitory promiscuity | - | 0.7680 | 76.80% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7600 | 76.00% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9417 | 94.17% |
| Skin irritation | - | 0.8404 | 84.04% |
| Skin corrosion | - | 0.9598 | 95.98% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8606 | 86.06% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6661 | 66.61% |
| skin sensitisation | - | 0.8950 | 89.50% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6793 | 67.93% |
| Acute Oral Toxicity (c) | III | 0.7868 | 78.68% |
| Estrogen receptor binding | + | 0.8116 | 81.16% |
| Androgen receptor binding | + | 0.5808 | 58.08% |
| Thyroid receptor binding | + | 0.5425 | 54.25% |
| Glucocorticoid receptor binding | + | 0.6440 | 64.40% |
| Aromatase binding | - | 0.5366 | 53.66% |
| PPAR gamma | + | 0.6224 | 62.24% |
| Honey bee toxicity | - | 0.8172 | 81.72% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6966 | 69.66% |
| Fish aquatic toxicity | - | 0.3672 | 36.72% |
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 | 98.00% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.38% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.84% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.81% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.08% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.77% | 90.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.51% | 90.20% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.70% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.52% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.38% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.37% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.82% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.06% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.70% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.34% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.17% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.28% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162853010 |
| LOTUS | LTS0014320 |
| wikiData | Q105342804 |