[2-[3-Acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate
| Internal ID | 6c91082b-cc22-4948-bb0e-8affe9fca6ca |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [2-[3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H57NO24/c1-8-16(40)22(46)28(59-32-24(48)26(17(41)9(2)50-32)57-31-23(47)21(45)19(43)13(6-36)55-31)33(51-8)58-27-18(42)10(3)52-34(29(27)53-12(5)39)56-25-15(35-11(4)38)30(49)54-14(7-37)20(25)44/h8-10,13-34,36-37,40-49H,6-7H2,1-5H3,(H,35,38) |
| InChI Key | SYJSTHRMYGLTSV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H57NO24 |
| Molecular Weight | 863.80 g/mol |
| Exact Mass | 863.32705168 g/mol |
| Topological Polar Surface Area (TPSA) | 381.00 Ų |
| XlogP | -6.90 |
| Atomic LogP (AlogP) | -8.13 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of [2-[3-Acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ae5e9180-856d-11ee-8a1c-7fcf792c5f2e.jpg "2D Structure of [2-[3-Acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-[3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9880 | 98.80% |
| Caco-2 | - | 0.8745 | 87.45% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.5860 | 58.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.6868 | 68.68% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6466 | 64.66% |
| P-glycoprotein inhibitior | + | 0.6556 | 65.56% |
| P-glycoprotein substrate | - | 0.7194 | 71.94% |
| CYP3A4 substrate | + | 0.6412 | 64.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8773 | 87.73% |
| CYP3A4 inhibition | - | 0.9134 | 91.34% |
| CYP2C9 inhibition | - | 0.9174 | 91.74% |
| CYP2C19 inhibition | - | 0.9350 | 93.50% |
| CYP2D6 inhibition | - | 0.9403 | 94.03% |
| CYP1A2 inhibition | - | 0.9602 | 96.02% |
| CYP2C8 inhibition | - | 0.7011 | 70.11% |
| CYP inhibitory promiscuity | - | 0.8702 | 87.02% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6573 | 65.73% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9103 | 91.03% |
| Skin irritation | - | 0.8441 | 84.41% |
| Skin corrosion | - | 0.9595 | 95.95% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6912 | 69.12% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.7075 | 70.75% |
| skin sensitisation | - | 0.9066 | 90.66% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5502 | 55.02% |
| Acute Oral Toxicity (c) | III | 0.5577 | 55.77% |
| Estrogen receptor binding | + | 0.7336 | 73.36% |
| Androgen receptor binding | - | 0.5245 | 52.45% |
| Thyroid receptor binding | - | 0.5252 | 52.52% |
| Glucocorticoid receptor binding | + | 0.6210 | 62.10% |
| Aromatase binding | + | 0.5856 | 58.56% |
| PPAR gamma | + | 0.6805 | 68.05% |
| Honey bee toxicity | - | 0.6894 | 68.94% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.8713 | 87.13% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.65% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.23% | 96.09% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 93.89% | 81.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.96% | 97.36% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.08% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.61% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.85% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.38% | 85.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.16% | 94.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.72% | 91.24% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 83.42% | 87.67% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.38% | 92.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.71% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.37% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.30% | 89.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.29% | 95.83% |
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 | 162897596 |
| LOTUS | LTS0137278 |
| wikiData | Q105263608 |