5-Acetamido-2-[5-acetamido-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
| Internal ID | 48a68cea-6900-45bc-b36f-89a102077e53 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Neuraminic acids and derivatives > Neuraminic acids |
| IUPAC Name | 5-acetamido-2-[5-acetamido-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H54N2O23/c1-9-18(42)22(46)24(48)28(52-9)55-27-23(47)21(45)16(7-36)53-29(27)54-25(12(5-34)32-10(2)37)20(44)15(41)8-51-31(30(49)50)4-13(39)17(33-11(3)38)26(56-31)19(43)14(40)6-35/h9,12-29,34-36,39-48H,4-8H2,1-3H3,(H,32,37)(H,33,38)(H,49,50) |
| InChI Key | GYIRMHPWPOMHQP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H54N2O23 |
| Molecular Weight | 822.80 g/mol |
| Exact Mass | 822.31173597 g/mol |
| Topological Polar Surface Area (TPSA) | 414.00 Ų |
| XlogP | -8.80 |
| Atomic LogP (AlogP) | -9.59 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 16 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of 5-Acetamido-2-[5-acetamido-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b494bc40-85c8-11ee-a879-bb711e4b84a2.jpg "2D Structure of 5-Acetamido-2-[5-acetamido-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9912 | 99.12% |
| Caco-2 | - | 0.8850 | 88.50% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.5477 | 54.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8088 | 80.88% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5392 | 53.92% |
| P-glycoprotein inhibitior | + | 0.6825 | 68.25% |
| P-glycoprotein substrate | + | 0.7152 | 71.52% |
| CYP3A4 substrate | + | 0.7099 | 70.99% |
| CYP2C9 substrate | - | 0.8088 | 80.88% |
| CYP2D6 substrate | - | 0.8803 | 88.03% |
| CYP3A4 inhibition | - | 0.7918 | 79.18% |
| CYP2C9 inhibition | - | 0.9319 | 93.19% |
| CYP2C19 inhibition | - | 0.9414 | 94.14% |
| CYP2D6 inhibition | - | 0.9323 | 93.23% |
| CYP1A2 inhibition | - | 0.9567 | 95.67% |
| CYP2C8 inhibition | + | 0.5610 | 56.10% |
| CYP inhibitory promiscuity | - | 0.8936 | 89.36% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6179 | 61.79% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9131 | 91.31% |
| Skin irritation | - | 0.8178 | 81.78% |
| Skin corrosion | - | 0.9487 | 94.87% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7576 | 75.76% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8956 | 89.56% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.5723 | 57.23% |
| Acute Oral Toxicity (c) | III | 0.5892 | 58.92% |
| Estrogen receptor binding | + | 0.7889 | 78.89% |
| Androgen receptor binding | + | 0.5679 | 56.79% |
| Thyroid receptor binding | - | 0.5508 | 55.08% |
| Glucocorticoid receptor binding | + | 0.6477 | 64.77% |
| Aromatase binding | + | 0.5871 | 58.71% |
| PPAR gamma | + | 0.7047 | 70.47% |
| Honey bee toxicity | - | 0.6964 | 69.64% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.7927 | 79.27% |
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 | 98.47% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.25% | 91.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 97.23% | 97.36% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.24% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.38% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 92.85% | 91.24% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 91.02% | 98.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.87% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.10% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.38% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.83% | 99.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.72% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.62% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.71% | 95.50% |
| CHEMBL2474 | P53582 | Methionine aminopeptidase 1 | 85.33% | 97.09% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 84.36% | 97.86% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.36% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.70% | 90.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.58% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 80.60% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.40% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.39% | 94.33% |
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 | 162964209 |
| LOTUS | LTS0164332 |
| wikiData | Q105023824 |