Methyl 3,4,5-triacetyloxy-6-[4,5-diacetyloxy-2-[3,5-diacetyloxy-2-(1,2-diacetyloxyethyl)-6-methoxyoxan-4-yl]oxy-6-(1,2-diacetyloxyethyl)oxan-3-yl]oxyoxane-2-carboxylate
| Internal ID | 789509dd-7e8b-45bd-8f51-aa112218fec3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | methyl 3,4,5-triacetyloxy-6-[4,5-diacetyloxy-2-[3,5-diacetyloxy-2-(1,2-diacetyloxyethyl)-6-methoxyoxan-4-yl]oxy-6-(1,2-diacetyloxyethyl)oxan-3-yl]oxyoxane-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H60O30/c1-16(45)59-14-27(61-18(3)47)29-32(64-21(6)50)36(38(68-25(10)54)42(58-13)70-29)72-44-40(34(66-23(8)52)31(63-20(5)49)30(71-44)28(62-19(4)48)15-60-17(2)46)74-43-39(69-26(11)55)35(67-24(9)53)33(65-22(7)51)37(73-43)41(56)57-12/h27-40,42-44H,14-15H2,1-13H3 |
| InChI Key | JJJCKNDXTIUCSC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H60O30 |
| Molecular Weight | 1068.90 g/mol |
| Exact Mass | 1068.31694049 g/mol |
| Topological Polar Surface Area (TPSA) | 371.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -1.74 |
| H-Bond Acceptor | 30 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 21 |
| There are no found synonyms. |
![2D Structure of Methyl 3,4,5-triacetyloxy-6-[4,5-diacetyloxy-2-[3,5-diacetyloxy-2-(1,2-diacetyloxyethyl)-6-methoxyoxan-4-yl]oxy-6-(1,2-diacetyloxyethyl)oxan-3-yl]oxyoxane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/dd0257f0-7f8f-11ee-b653-85b68b19491f.jpg "2D Structure of Methyl 3,4,5-triacetyloxy-6-[4,5-diacetyloxy-2-[3,5-diacetyloxy-2-(1,2-diacetyloxyethyl)-6-methoxyoxan-4-yl]oxy-6-(1,2-diacetyloxyethyl)oxan-3-yl]oxyoxane-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8266 | 82.66% |
| Caco-2 | - | 0.8354 | 83.54% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7600 | 76.00% |
| OATP2B1 inhibitior | - | 0.8480 | 84.80% |
| OATP1B1 inhibitior | + | 0.8718 | 87.18% |
| OATP1B3 inhibitior | + | 0.9012 | 90.12% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8843 | 88.43% |
| P-glycoprotein inhibitior | + | 0.7990 | 79.90% |
| P-glycoprotein substrate | - | 0.7374 | 73.74% |
| CYP3A4 substrate | + | 0.6459 | 64.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9023 | 90.23% |
| CYP3A4 inhibition | - | 0.9424 | 94.24% |
| CYP2C9 inhibition | - | 0.9401 | 94.01% |
| CYP2C19 inhibition | - | 0.8900 | 89.00% |
| CYP2D6 inhibition | - | 0.9193 | 91.93% |
| CYP1A2 inhibition | - | 0.9317 | 93.17% |
| CYP2C8 inhibition | - | 0.7139 | 71.39% |
| CYP inhibitory promiscuity | - | 0.8067 | 80.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6287 | 62.87% |
| Eye corrosion | - | 0.9589 | 95.89% |
| Eye irritation | - | 0.8879 | 88.79% |
| Skin irritation | - | 0.8687 | 86.87% |
| Skin corrosion | - | 0.9619 | 96.19% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4037 | 40.37% |
| Micronuclear | - | 0.6326 | 63.26% |
| Hepatotoxicity | + | 0.5370 | 53.70% |
| skin sensitisation | - | 0.9007 | 90.07% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.8156 | 81.56% |
| Acute Oral Toxicity (c) | III | 0.8075 | 80.75% |
| Estrogen receptor binding | + | 0.7646 | 76.46% |
| Androgen receptor binding | + | 0.5656 | 56.56% |
| Thyroid receptor binding | - | 0.5065 | 50.65% |
| Glucocorticoid receptor binding | + | 0.7591 | 75.91% |
| Aromatase binding | + | 0.6394 | 63.94% |
| PPAR gamma | + | 0.7064 | 70.64% |
| Honey bee toxicity | - | 0.6497 | 64.97% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.5298 | 52.98% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.62% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.18% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.40% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.61% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.25% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.97% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.95% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.13% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.79% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.52% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.27% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.09% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.83% | 92.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.69% | 89.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.42% | 95.71% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 80.57% | 93.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162990312 |
| LOTUS | LTS0040939 |
| wikiData | Q105129680 |