Methyl 6-[6-[4,5-dimethoxy-2-methyl-6-(1,2,4,5,6-pentamethoxyhexan-3-yloxy)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-3,4,5-trimethoxyoxane-2-carboxylate
| Internal ID | dcc2a7e0-94fe-4dda-af76-e2f27a9c2e22 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | methyl 6-[6-[4,5-dimethoxy-2-methyl-6-(1,2,4,5,6-pentamethoxyhexan-3-yloxy)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-3,4,5-trimethoxyoxane-2-carboxylate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC(C(COC)OC)C(C(COC)OC)OC)OC)OC)OC2C(C(C(C(O2)COC)OC3C(C(C(C(O3)C(=O)OC)OC)OC)OC)OC)OC |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC(C(COC)OC)C(C(COC)OC)OC)OC)OC)OC2C(C(C(C(O2)COC)OC3C(C(C(C(O3)C(=O)OC)OC)OC)OC)OC)OC |
| InChI | InChI=1S/C38H70O21/c1-19-23(27(46-8)32(50-12)36(54-19)57-25(21(44-6)17-41-3)24(45-7)20(43-5)16-40-2)56-37-33(51-13)28(47-9)26(22(55-37)18-42-4)58-38-34(52-14)30(49-11)29(48-10)31(59-38)35(39)53-15/h19-34,36-38H,16-18H2,1-15H3 |
| InChI Key | GAPHIKIUWOANJP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H70O21 |
| Molecular Weight | 862.90 g/mol |
| Exact Mass | 862.44095924 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -0.40 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 26 |
| There are no found synonyms. |
![2D Structure of Methyl 6-[6-[4,5-dimethoxy-2-methyl-6-(1,2,4,5,6-pentamethoxyhexan-3-yloxy)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-3,4,5-trimethoxyoxane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/42fe6ff0-8747-11ee-b8a3-0de8ac8bdaa4.jpg "2D Structure of Methyl 6-[6-[4,5-dimethoxy-2-methyl-6-(1,2,4,5,6-pentamethoxyhexan-3-yloxy)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-3,4,5-trimethoxyoxane-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8705 | 87.05% |
| Caco-2 | - | 0.8068 | 80.68% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6441 | 64.41% |
| OATP2B1 inhibitior | - | 0.8610 | 86.10% |
| OATP1B1 inhibitior | + | 0.8647 | 86.47% |
| OATP1B3 inhibitior | + | 0.9073 | 90.73% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6673 | 66.73% |
| P-glycoprotein inhibitior | + | 0.7382 | 73.82% |
| P-glycoprotein substrate | - | 0.5065 | 50.65% |
| CYP3A4 substrate | + | 0.6614 | 66.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9018 | 90.18% |
| CYP3A4 inhibition | - | 0.9457 | 94.57% |
| CYP2C9 inhibition | - | 0.9325 | 93.25% |
| CYP2C19 inhibition | - | 0.8723 | 87.23% |
| CYP2D6 inhibition | - | 0.9056 | 90.56% |
| CYP1A2 inhibition | - | 0.8959 | 89.59% |
| CYP2C8 inhibition | - | 0.7077 | 70.77% |
| CYP inhibitory promiscuity | - | 0.8532 | 85.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5797 | 57.97% |
| Eye corrosion | - | 0.9671 | 96.71% |
| Eye irritation | - | 0.8828 | 88.28% |
| Skin irritation | - | 0.8610 | 86.10% |
| Skin corrosion | - | 0.9756 | 97.56% |
| Ames mutagenesis | - | 0.5554 | 55.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3961 | 39.61% |
| Micronuclear | - | 0.7126 | 71.26% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8378 | 83.78% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7547 | 75.47% |
| Acute Oral Toxicity (c) | III | 0.7865 | 78.65% |
| Estrogen receptor binding | + | 0.7224 | 72.24% |
| Androgen receptor binding | + | 0.5337 | 53.37% |
| Thyroid receptor binding | - | 0.5293 | 52.93% |
| Glucocorticoid receptor binding | + | 0.6824 | 68.24% |
| Aromatase binding | + | 0.6125 | 61.25% |
| PPAR gamma | + | 0.6219 | 62.19% |
| Honey bee toxicity | - | 0.6434 | 64.34% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.5499 | 54.99% |
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 | 96.84% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.32% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.16% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.44% | 94.73% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.79% | 95.58% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.62% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.79% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.96% | 94.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.13% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.41% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.05% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.01% | 95.89% |
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 | 162916248 |
| LOTUS | LTS0152017 |
| wikiData | Q105106236 |