3,6-Dideoxy-D-ribo-hexose
| Internal ID | 9e89ca4d-cdd6-4ee5-b55f-b697d745f4d9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Medium-chain aldehydes |
| IUPAC Name | (2R,4S,5R)-2,4,5-trihydroxyhexanal |
| SMILES (Canonical) | CC(C(CC(C=O)O)O)O |
| SMILES (Isomeric) | C[C@H]([C@H](C[C@H](C=O)O)O)O |
| InChI | InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6+/m1/s1 |
| InChI Key | GNTQICZXQYZQNE-PBXRRBTRSA-N |
| Popularity | 61 references in papers |
| Molecular Formula | C6H12O4 |
| Molecular Weight | 148.16 g/mol |
| Exact Mass | 148.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | -1.40 |
| Atomic LogP (AlogP) | -1.32 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| aldehydo-D-paratose |
| (2R,4S,5R)-2,4,5-trihydroxyhexanal |
| 5658-13-9 |
| D-ribo-2,4,5-trihydroxyhexanal |
| CHEBI:32478 |
| RefChem:935610 |
| GlyTouCan:G01324YS |
| G01324YS |
| D-ribo-3,6-dideoxy-hexose |
| SCHEMBL6409783 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8032 | 80.32% |
| Caco-2 | - | 0.9196 | 91.96% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6678 | 66.78% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.9161 | 91.61% |
| OATP1B3 inhibitior | + | 0.9603 | 96.03% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9707 | 97.07% |
| P-glycoprotein inhibitior | - | 0.9858 | 98.58% |
| P-glycoprotein substrate | - | 0.9522 | 95.22% |
| CYP3A4 substrate | - | 0.7224 | 72.24% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.7679 | 76.79% |
| CYP3A4 inhibition | - | 0.9112 | 91.12% |
| CYP2C9 inhibition | - | 0.9278 | 92.78% |
| CYP2C19 inhibition | - | 0.9357 | 93.57% |
| CYP2D6 inhibition | - | 0.9328 | 93.28% |
| CYP1A2 inhibition | - | 0.8539 | 85.39% |
| CYP2C8 inhibition | - | 0.9949 | 99.49% |
| CYP inhibitory promiscuity | - | 0.9702 | 97.02% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.7694 | 76.94% |
| Eye corrosion | - | 0.7480 | 74.80% |
| Eye irritation | - | 0.9000 | 90.00% |
| Skin irritation | + | 0.6145 | 61.45% |
| Skin corrosion | - | 0.6474 | 64.74% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7222 | 72.22% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5962 | 59.62% |
| skin sensitisation | - | 0.8937 | 89.37% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.7963 | 79.63% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.4786 | 47.86% |
| Acute Oral Toxicity (c) | III | 0.6710 | 67.10% |
| Estrogen receptor binding | - | 0.7912 | 79.12% |
| Androgen receptor binding | - | 0.8993 | 89.93% |
| Thyroid receptor binding | - | 0.6933 | 69.33% |
| Glucocorticoid receptor binding | - | 0.7509 | 75.09% |
| Aromatase binding | - | 0.8944 | 89.44% |
| PPAR gamma | - | 0.9179 | 91.79% |
| Honey bee toxicity | - | 0.9206 | 92.06% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.8800 | 88.00% |
| Fish aquatic toxicity | - | 0.8335 | 83.35% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.54% | 96.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.45% | 90.24% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.02% | 96.47% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.03% | 90.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.94% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.45% | 94.73% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.20% | 100.00% |
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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| There are no matching plants. |
| PubChem | 193410 |
| LOTUS | LTS0229565 |
| wikiData | Q27114953 |