3-Amino-3-deoxyhexose
| Internal ID | dbb8c846-9728-476b-95bb-07bc2a9f49a7 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses |
| IUPAC Name | 3-amino-2,4,5,6-tetrahydroxyhexanal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H13NO5/c7-5(3(10)1-8)6(12)4(11)2-9/h1,3-6,9-12H,2,7H2 |
| InChI Key | FOEXHEVNPRRHDY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C6H13NO5 |
| Molecular Weight | 179.17 g/mol |
| Exact Mass | 179.07937252 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | -3.70 |
| Atomic LogP (AlogP) | -3.41 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| DTXSID00596630 |
| AKOS032947865 |
| FT-0670603 |
| 492-56-8 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6762 | 67.62% |
| Caco-2 | - | 0.9831 | 98.31% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.4952 | 49.52% |
| OATP2B1 inhibitior | - | 0.8618 | 86.18% |
| OATP1B1 inhibitior | + | 0.9624 | 96.24% |
| OATP1B3 inhibitior | - | 0.4508 | 45.08% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9756 | 97.56% |
| P-glycoprotein inhibitior | - | 0.9762 | 97.62% |
| P-glycoprotein substrate | - | 0.9467 | 94.67% |
| CYP3A4 substrate | - | 0.7197 | 71.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7110 | 71.10% |
| CYP3A4 inhibition | - | 0.8937 | 89.37% |
| CYP2C9 inhibition | - | 0.9086 | 90.86% |
| CYP2C19 inhibition | - | 0.9200 | 92.00% |
| CYP2D6 inhibition | - | 0.8782 | 87.82% |
| CYP1A2 inhibition | - | 0.8414 | 84.14% |
| CYP2C8 inhibition | - | 0.9892 | 98.92% |
| CYP inhibitory promiscuity | - | 0.9780 | 97.80% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7361 | 73.61% |
| Eye corrosion | - | 0.9761 | 97.61% |
| Eye irritation | - | 0.9872 | 98.72% |
| Skin irritation | - | 0.8295 | 82.95% |
| Skin corrosion | - | 0.9582 | 95.82% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7182 | 71.82% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.8125 | 81.25% |
| skin sensitisation | - | 0.9484 | 94.84% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5879 | 58.79% |
| Acute Oral Toxicity (c) | IV | 0.5332 | 53.32% |
| Estrogen receptor binding | - | 0.8170 | 81.70% |
| Androgen receptor binding | - | 0.8964 | 89.64% |
| Thyroid receptor binding | - | 0.5781 | 57.81% |
| Glucocorticoid receptor binding | + | 0.6036 | 60.36% |
| Aromatase binding | - | 0.8809 | 88.09% |
| PPAR gamma | - | 0.8573 | 85.73% |
| Honey bee toxicity | - | 0.9394 | 93.94% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.9300 | 93.00% |
| Fish aquatic toxicity | - | 0.9901 | 99.01% |
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 | 90.74% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.81% | 97.29% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.76% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.94% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 18934173 |
| LOTUS | LTS0110664 |
| wikiData | Q82491928 |