CMP-N-glycoloyl-beta-neuraminic acid
| Internal ID | 70e3540e-149e-48fa-9a77-1b7395955103 |
| Taxonomy | Nucleosides, nucleotides, and analogues > Pyrimidine nucleotides > Pyrimidine nucleotide sugars |
| IUPAC Name | (2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(35)22-10)17-15(32)14(31)9(39-17)6-38-42(36,37)41-20(18(33)34)3-7(27)12(23-11(29)5-26)16(40-20)13(30)8(28)4-25/h1-2,7-9,12-17,25-28,30-32H,3-6H2,(H,23,29)(H,33,34)(H,36,37)(H2,21,22,35)/t7-,8+,9+,12+,13+,14+,15+,16+,17+,20+/m0/s1 |
| InChI Key | HOEWKBQADMRCLO-UIUGZIMDSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C20H31N4O17P |
| Molecular Weight | 630.50 g/mol |
| Exact Mass | 630.14218253 g/mol |
| Topological Polar Surface Area (TPSA) | 341.00 Ų |
| XlogP | -7.40 |
| Atomic LogP (AlogP) | -6.30 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 12 |
| Cmp-neu5Gc |
| CMP-N-glycolylneuraminate |
| cytidine 5'-[3,5-dideoxy-5-(2-hydroxyacetamido)-D-glycero-beta-D-galacto-non-2-ulopyranosylonic acid monophosphate] |
| CMP-beta-Neu5Gc |
| CHEBI:18098 |
| (2R,4S,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid |
| C03691 |
| cytidine-5'-monophosphono-N-glycoloyllneuraminic acid |
| Q27102819 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6645 | 66.45% |
| Caco-2 | - | 0.8896 | 88.96% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Nucleus | 0.3703 | 37.03% |
| OATP2B1 inhibitior | - | 0.7194 | 71.94% |
| OATP1B1 inhibitior | + | 0.8871 | 88.71% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7393 | 73.93% |
| P-glycoprotein inhibitior | - | 0.4314 | 43.14% |
| P-glycoprotein substrate | + | 0.5680 | 56.80% |
| CYP3A4 substrate | + | 0.6753 | 67.53% |
| CYP2C9 substrate | + | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8661 | 86.61% |
| CYP3A4 inhibition | - | 0.6647 | 66.47% |
| CYP2C9 inhibition | - | 0.8741 | 87.41% |
| CYP2C19 inhibition | - | 0.8524 | 85.24% |
| CYP2D6 inhibition | - | 0.8668 | 86.68% |
| CYP1A2 inhibition | - | 0.8963 | 89.63% |
| CYP2C8 inhibition | + | 0.4753 | 47.53% |
| CYP inhibitory promiscuity | - | 0.8819 | 88.19% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.4948 | 49.48% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.9321 | 93.21% |
| Skin irritation | - | 0.7776 | 77.76% |
| Skin corrosion | - | 0.9286 | 92.86% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6504 | 65.04% |
| Micronuclear | + | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5313 | 53.13% |
| skin sensitisation | - | 0.8465 | 84.65% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.6786 | 67.86% |
| Acute Oral Toxicity (c) | III | 0.5365 | 53.65% |
| Estrogen receptor binding | + | 0.6765 | 67.65% |
| Androgen receptor binding | + | 0.7525 | 75.25% |
| Thyroid receptor binding | - | 0.5051 | 50.51% |
| Glucocorticoid receptor binding | + | 0.5669 | 56.69% |
| Aromatase binding | + | 0.6806 | 68.06% |
| PPAR gamma | + | 0.6485 | 64.85% |
| Honey bee toxicity | - | 0.7605 | 76.05% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.5856 | 58.56% |
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 | 99.14% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.54% | 95.93% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.54% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.64% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.03% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.75% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.48% | 83.82% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 92.06% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.77% | 89.00% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 88.84% | 80.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.82% | 97.09% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 87.29% | 88.42% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.09% | 98.95% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 86.58% | 80.71% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 86.22% | 82.86% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.97% | 93.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.30% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.19% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.42% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.36% | 96.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.91% | 97.29% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 80.73% | 94.45% |
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 | 656501 |
| LOTUS | LTS0175003 |
| wikiData | Q27102819 |