(3,4,5,6-Tetrahydroxy-1-oxohexan-2-yl)urea
| Internal ID | 1e3bad6d-4f7c-4a39-a061-e3271800bf31 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses |
| IUPAC Name | (3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)urea |
| SMILES (Canonical) | C(C(C(C(C(C=O)NC(=O)N)O)O)O)O |
| SMILES (Isomeric) | C(C(C(C(C(C=O)NC(=O)N)O)O)O)O |
| InChI | InChI=1S/C7H14N2O6/c8-7(15)9-3(1-10)5(13)6(14)4(12)2-11/h1,3-6,11-14H,2H2,(H3,8,9,15) |
| InChI Key | VITVUDZBVHPRHH-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C7H14N2O6 |
| Molecular Weight | 222.20 g/mol |
| Exact Mass | 222.08518617 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | -4.00 |
| Atomic LogP (AlogP) | -3.70 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4901 | 49.01% |
| Caco-2 | - | 0.9592 | 95.92% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5689 | 56.89% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.9606 | 96.06% |
| OATP1B3 inhibitior | + | 0.8737 | 87.37% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9896 | 98.96% |
| P-glycoprotein inhibitior | - | 0.9808 | 98.08% |
| P-glycoprotein substrate | - | 0.8442 | 84.42% |
| CYP3A4 substrate | - | 0.6365 | 63.65% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.8041 | 80.41% |
| CYP3A4 inhibition | - | 0.8272 | 82.72% |
| CYP2C9 inhibition | - | 0.9064 | 90.64% |
| CYP2C19 inhibition | - | 0.9125 | 91.25% |
| CYP2D6 inhibition | - | 0.9243 | 92.43% |
| CYP1A2 inhibition | - | 0.8863 | 88.63% |
| CYP2C8 inhibition | - | 0.9872 | 98.72% |
| CYP inhibitory promiscuity | - | 0.9886 | 98.86% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8511 | 85.11% |
| Carcinogenicity (trinary) | Non-required | 0.7255 | 72.55% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.9965 | 99.65% |
| Skin irritation | - | 0.7909 | 79.09% |
| Skin corrosion | - | 0.9681 | 96.81% |
| Ames mutagenesis | - | 0.7528 | 75.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6623 | 66.23% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.8696 | 86.96% |
| skin sensitisation | - | 0.9084 | 90.84% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6405 | 64.05% |
| Acute Oral Toxicity (c) | III | 0.5604 | 56.04% |
| Estrogen receptor binding | - | 0.7518 | 75.18% |
| Androgen receptor binding | - | 0.8469 | 84.69% |
| Thyroid receptor binding | - | 0.6261 | 62.61% |
| Glucocorticoid receptor binding | - | 0.5485 | 54.85% |
| Aromatase binding | - | 0.8563 | 85.63% |
| PPAR gamma | - | 0.6669 | 66.69% |
| Honey bee toxicity | - | 0.9506 | 95.06% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.9200 | 92.00% |
| Fish aquatic toxicity | - | 0.9806 | 98.06% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.44% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.53% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.31% | 89.34% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.38% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.74% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.83% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.40% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.96% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.96% | 98.75% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.41% | 83.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23461877 |
| LOTUS | LTS0028628 |
| wikiData | Q104199476 |