6-deoxy-Hex(?1-2)6-deoxy-Hex(?1-3)6-deoxy-Hex2Ac(?1-3)HexNAc
| Internal ID | 4d74dec0-5378-4b38-ba12-a2e26a79ecf0 |
| 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-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H47NO19/c1-7-14(33)18(37)20(39)26(41-7)48-23-19(38)15(34)8(2)42-27(23)47-22-16(35)9(3)43-28(24(22)44-11(5)32)46-21-13(29-10(4)31)25(40)45-12(6-30)17(21)36/h7-9,12-28,30,33-40H,6H2,1-5H3,(H,29,31) |
| InChI Key | TXJXTHBSCKDEID-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H47NO19 |
| Molecular Weight | 701.70 g/mol |
| Exact Mass | 701.27422827 g/mol |
| Topological Polar Surface Area (TPSA) | 302.00 Ų |
| XlogP | -5.30 |
| Atomic LogP (AlogP) | -5.95 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9849 | 98.49% |
| Caco-2 | - | 0.8756 | 87.56% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.6034 | 60.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.6895 | 68.95% |
| OATP1B3 inhibitior | + | 0.9358 | 93.58% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7615 | 76.15% |
| P-glycoprotein inhibitior | - | 0.4492 | 44.92% |
| P-glycoprotein substrate | - | 0.7496 | 74.96% |
| CYP3A4 substrate | + | 0.6270 | 62.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8773 | 87.73% |
| CYP3A4 inhibition | - | 0.9152 | 91.52% |
| CYP2C9 inhibition | - | 0.9293 | 92.93% |
| CYP2C19 inhibition | - | 0.9411 | 94.11% |
| CYP2D6 inhibition | - | 0.9476 | 94.76% |
| CYP1A2 inhibition | - | 0.9632 | 96.32% |
| CYP2C8 inhibition | - | 0.7529 | 75.29% |
| CYP inhibitory promiscuity | - | 0.8839 | 88.39% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6679 | 66.79% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9206 | 92.06% |
| Skin irritation | - | 0.8496 | 84.96% |
| Skin corrosion | - | 0.9629 | 96.29% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3708 | 37.08% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.7090 | 70.90% |
| skin sensitisation | - | 0.9049 | 90.49% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.7204 | 72.04% |
| Acute Oral Toxicity (c) | III | 0.5774 | 57.74% |
| Estrogen receptor binding | + | 0.6475 | 64.75% |
| Androgen receptor binding | - | 0.6007 | 60.07% |
| Thyroid receptor binding | - | 0.5557 | 55.57% |
| Glucocorticoid receptor binding | + | 0.5735 | 57.35% |
| Aromatase binding | + | 0.5530 | 55.30% |
| PPAR gamma | + | 0.5727 | 57.27% |
| Honey bee toxicity | - | 0.6801 | 68.01% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.8498 | 84.98% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.69% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.42% | 96.09% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 93.30% | 81.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.78% | 97.36% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.25% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.76% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.96% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.75% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.49% | 94.33% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 83.56% | 87.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.12% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.71% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.48% | 91.24% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.94% | 92.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.84% | 96.00% |
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 | 162909656 |
| LOTUS | LTS0107188 |
| wikiData | Q105266797 |