4-Nitrophenyl-alpha-maltotetraose
| Internal ID | d4ace6fa-6c9b-46f4-9b36-3f81961f666a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H45NO23/c32-5-11-15(36)16(37)20(41)28(48-11)52-25-13(7-34)50-30(22(43)18(25)39)54-26-14(8-35)51-29(23(44)19(26)40)53-24-12(6-33)49-27(21(42)17(24)38)47-10-3-1-9(2-4-10)31(45)46/h1-4,11-30,32-44H,5-8H2/t11-,12-,13-,14-,15-,16+,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30-/m1/s1 |
| InChI Key | NPSLEEASXYBLOE-RVXWVMNCSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C30H45NO23 |
| Molecular Weight | 787.70 g/mol |
| Exact Mass | 787.23823668 g/mol |
| Topological Polar Surface Area (TPSA) | 383.00 Ų |
| XlogP | -6.90 |
| Atomic LogP (AlogP) | -7.75 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 13 |
| 66068-37-9 |
| (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| NPMT |
| p-Nitrophenyl alpha-maltotetraoside |
| 4-Nitrophenyla-D-maltotetraoside |
| 4-Nitrophenyl-alpha-maltotetraose |
| para-Nitrophenyl-alpha-D-maltotetraose |
| DTXSID90984567 |
| W-203447 |
| 4-Nitrophenyl hexopyranosyl-(1->4)hexopyranosyl-(1->4)hexopyranosyl-(1->4)hexopyranoside |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8509 | 85.09% |
| Caco-2 | - | 0.8813 | 88.13% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4346 | 43.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9160 | 91.60% |
| OATP1B3 inhibitior | + | 0.9380 | 93.80% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6368 | 63.68% |
| P-glycoprotein inhibitior | + | 0.6070 | 60.70% |
| P-glycoprotein substrate | - | 0.9669 | 96.69% |
| CYP3A4 substrate | + | 0.5971 | 59.71% |
| CYP2C9 substrate | - | 0.7939 | 79.39% |
| CYP2D6 substrate | - | 0.8476 | 84.76% |
| CYP3A4 inhibition | - | 0.9752 | 97.52% |
| CYP2C9 inhibition | - | 0.7820 | 78.20% |
| CYP2C19 inhibition | - | 0.7698 | 76.98% |
| CYP2D6 inhibition | - | 0.8683 | 86.83% |
| CYP1A2 inhibition | - | 0.6029 | 60.29% |
| CYP2C8 inhibition | - | 0.7863 | 78.63% |
| CYP inhibitory promiscuity | - | 0.8312 | 83.12% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8412 | 84.12% |
| Carcinogenicity (trinary) | Non-required | 0.5097 | 50.97% |
| Eye corrosion | - | 0.9810 | 98.10% |
| Eye irritation | - | 0.9134 | 91.34% |
| Skin irritation | - | 0.7252 | 72.52% |
| Skin corrosion | - | 0.9259 | 92.59% |
| Ames mutagenesis | + | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7363 | 73.63% |
| Micronuclear | + | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.8598 | 85.98% |
| skin sensitisation | - | 0.8307 | 83.07% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6551 | 65.51% |
| Acute Oral Toxicity (c) | III | 0.5751 | 57.51% |
| Estrogen receptor binding | + | 0.7570 | 75.70% |
| Androgen receptor binding | + | 0.6848 | 68.48% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.4801 | 48.01% |
| Aromatase binding | + | 0.5954 | 59.54% |
| PPAR gamma | + | 0.6739 | 67.39% |
| Honey bee toxicity | - | 0.7411 | 74.11% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7650 | 76.50% |
| Fish aquatic toxicity | - | 0.4316 | 43.16% |
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 | 94.60% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.56% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.38% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.14% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.17% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.81% | 96.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.66% | 92.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.34% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.57% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.08% | 96.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.73% | 83.57% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.60% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.81% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.23% | 90.00% |
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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| PubChem | 194224 |
| LOTUS | LTS0235799 |
| wikiData | Q82971840 |