HexNAc(?1-2?)Hex2ulof
| Internal ID | b7196486-cb72-46e0-93c2-a71b38cf4c09 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines |
| IUPAC Name | N-[2-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide |
| SMILES (Canonical) | CC(=O)NC1C(C(C(OC1OC2(C(C(C(O2)CO)O)O)CO)CO)O)O |
| SMILES (Isomeric) | CC(=O)NC1C(C(C(OC1OC2(C(C(C(O2)CO)O)O)CO)CO)O)O |
| InChI | InChI=1S/C14H25NO11/c1-5(19)15-8-11(22)9(20)6(2-16)24-13(8)26-14(4-18)12(23)10(21)7(3-17)25-14/h6-13,16-18,20-23H,2-4H2,1H3,(H,15,19) |
| InChI Key | BSLNOSDWGPTRMK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H25NO11 |
| Molecular Weight | 383.35 g/mol |
| Exact Mass | 383.14276061 g/mol |
| Topological Polar Surface Area (TPSA) | 198.00 Ų |
| XlogP | -3.70 |
| Atomic LogP (AlogP) | -5.25 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9822 | 98.22% |
| Caco-2 | - | 0.9140 | 91.40% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7056 | 70.56% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | - | 0.3207 | 32.07% |
| OATP1B3 inhibitior | + | 0.9493 | 94.93% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9260 | 92.60% |
| P-glycoprotein inhibitior | - | 0.8582 | 85.82% |
| P-glycoprotein substrate | - | 0.8528 | 85.28% |
| CYP3A4 substrate | + | 0.5600 | 56.00% |
| CYP2C9 substrate | - | 0.8148 | 81.48% |
| CYP2D6 substrate | - | 0.8794 | 87.94% |
| CYP3A4 inhibition | - | 0.9811 | 98.11% |
| CYP2C9 inhibition | - | 0.9308 | 93.08% |
| CYP2C19 inhibition | - | 0.9179 | 91.79% |
| CYP2D6 inhibition | - | 0.9485 | 94.85% |
| CYP1A2 inhibition | - | 0.9323 | 93.23% |
| CYP2C8 inhibition | - | 0.8685 | 86.85% |
| CYP inhibitory promiscuity | - | 0.8582 | 85.82% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7126 | 71.26% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9929 | 99.29% |
| Skin irritation | - | 0.8226 | 82.26% |
| Skin corrosion | - | 0.9505 | 95.05% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4007 | 40.07% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6825 | 68.25% |
| skin sensitisation | - | 0.8650 | 86.50% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6858 | 68.58% |
| Acute Oral Toxicity (c) | III | 0.4617 | 46.17% |
| Estrogen receptor binding | + | 0.6192 | 61.92% |
| Androgen receptor binding | - | 0.6051 | 60.51% |
| Thyroid receptor binding | + | 0.5420 | 54.20% |
| Glucocorticoid receptor binding | - | 0.6055 | 60.55% |
| Aromatase binding | + | 0.6200 | 62.00% |
| PPAR gamma | + | 0.5467 | 54.67% |
| Honey bee toxicity | - | 0.7843 | 78.43% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6950 | 69.50% |
| Fish aquatic toxicity | - | 0.9022 | 90.22% |
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 | 97.31% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.64% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.55% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.60% | 94.73% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.82% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.63% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.38% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.77% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.59% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.57% | 95.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.37% | 95.93% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.54% | 96.90% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.47% | 91.24% |
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compound!
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| PubChem | 85395083 |
| LOTUS | LTS0005111 |
| wikiData | Q103816975 |