[2-[5-Acetamido-6-[5-acetamido-6-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-trimethylazanium
| Internal ID | 2d42356a-1b5f-45c8-8183-1994b09899bb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [2-[5-acetamido-6-[5-acetamido-6-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-trimethylazanium |
| SMILES (Canonical) | CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)[N+](C)(C)C)O)NC(=O)C)O)NC(=O)C)O |
| SMILES (Isomeric) | CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)[N+](C)(C)C)O)NC(=O)C)O)NC(=O)C)O |
| InChI | InChI=1S/C33H58N4O20/c1-11(42)34-18-23(46)27(15(8-39)51-30(18)50)55-31-19(35-12(2)43)24(47)28(16(9-40)53-31)56-32-20(36-13(3)44)25(48)29(17(10-41)54-32)57-33-21(37(4,5)6)26(49)22(45)14(7-38)52-33/h14-33,38-41,45-50H,7-10H2,1-6H3,(H2-,34,35,36,42,43,44)/p+1 |
| InChI Key | WQUCMKJYZLSZGP-UHFFFAOYSA-O |
| Popularity | 0 references in papers |
| Molecular Formula | C33H59N4O20+ |
| Molecular Weight | 831.80 g/mol |
| Exact Mass | 831.37226528 g/mol |
| Topological Polar Surface Area (TPSA) | 354.00 Ų |
| XlogP | -8.30 |
| Atomic LogP (AlogP) | -8.60 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of [2-[5-Acetamido-6-[5-acetamido-6-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-trimethylazanium](https://plantaedb.com/storage/docs/compounds/2023/11/94762cd0-8842-11ee-9fb9-6740f8dc7b05.jpg "2D Structure of [2-[5-Acetamido-6-[5-acetamido-6-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-trimethylazanium")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9995 | 99.95% |
| Caco-2 | - | 0.8717 | 87.17% |
| Blood Brain Barrier | - | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Lysosomes | 0.5888 | 58.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.4149 | 41.49% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.6402 | 64.02% |
| P-glycoprotein inhibitior | + | 0.6937 | 69.37% |
| P-glycoprotein substrate | - | 0.7719 | 77.19% |
| CYP3A4 substrate | + | 0.6056 | 60.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8541 | 85.41% |
| CYP3A4 inhibition | - | 0.9347 | 93.47% |
| CYP2C9 inhibition | - | 0.8868 | 88.68% |
| CYP2C19 inhibition | - | 0.8720 | 87.20% |
| CYP2D6 inhibition | - | 0.9028 | 90.28% |
| CYP1A2 inhibition | - | 0.8995 | 89.95% |
| CYP2C8 inhibition | - | 0.8176 | 81.76% |
| CYP inhibitory promiscuity | - | 0.9555 | 95.55% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6288 | 62.88% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9066 | 90.66% |
| Skin irritation | - | 0.8041 | 80.41% |
| Skin corrosion | - | 0.9401 | 94.01% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7635 | 76.35% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6916 | 69.16% |
| skin sensitisation | - | 0.8665 | 86.65% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5813 | 58.13% |
| Acute Oral Toxicity (c) | III | 0.5935 | 59.35% |
| Estrogen receptor binding | + | 0.7862 | 78.62% |
| Androgen receptor binding | + | 0.6254 | 62.54% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6536 | 65.36% |
| Aromatase binding | + | 0.6298 | 62.98% |
| PPAR gamma | + | 0.7227 | 72.27% |
| Honey bee toxicity | - | 0.6960 | 69.60% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.8522 | 85.22% |
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 | 95.07% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.18% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.42% | 83.82% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.13% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.71% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.56% | 99.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.33% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.98% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.91% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.61% | 92.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.81% | 91.24% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.78% | 81.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.12% | 97.29% |
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 | 74332776 |
| LOTUS | LTS0140101 |
| wikiData | Q104200543 |