2,3,4,5-Tetrahydroxy-6-methoxyhexanal
| Internal ID | bb2e31c3-6a82-4571-9a5c-40ee9459b1d9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Medium-chain aldehydes |
| IUPAC Name | 2,3,4,5-tetrahydroxy-6-methoxyhexanal |
| SMILES (Canonical) | COCC(C(C(C(C=O)O)O)O)O |
| SMILES (Isomeric) | COCC(C(C(C(C=O)O)O)O)O |
| InChI | InChI=1S/C7H14O6/c1-13-3-5(10)7(12)6(11)4(9)2-8/h2,4-7,9-12H,3H2,1H3 |
| InChI Key | GFHNQKKLOLZRQE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H14O6 |
| Molecular Weight | 194.18 g/mol |
| Exact Mass | 194.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | -2.90 |
| Atomic LogP (AlogP) | -2.72 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6013 | 60.13% |
| Caco-2 | - | 0.9204 | 92.04% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7376 | 73.76% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9477 | 94.77% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9511 | 95.11% |
| P-glycoprotein inhibitior | - | 0.9650 | 96.50% |
| P-glycoprotein substrate | - | 0.9508 | 95.08% |
| CYP3A4 substrate | - | 0.6110 | 61.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7844 | 78.44% |
| CYP3A4 inhibition | - | 0.9376 | 93.76% |
| CYP2C9 inhibition | - | 0.9131 | 91.31% |
| CYP2C19 inhibition | - | 0.9019 | 90.19% |
| CYP2D6 inhibition | - | 0.9210 | 92.10% |
| CYP1A2 inhibition | - | 0.8326 | 83.26% |
| CYP2C8 inhibition | - | 0.9785 | 97.85% |
| CYP inhibitory promiscuity | - | 0.9754 | 97.54% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.7299 | 72.99% |
| Eye corrosion | - | 0.9458 | 94.58% |
| Eye irritation | - | 0.9957 | 99.57% |
| Skin irritation | - | 0.8115 | 81.15% |
| Skin corrosion | - | 0.9104 | 91.04% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6668 | 66.68% |
| Micronuclear | - | 0.8626 | 86.26% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8733 | 87.33% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5941 | 59.41% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6021 | 60.21% |
| Acute Oral Toxicity (c) | IV | 0.4913 | 49.13% |
| Estrogen receptor binding | - | 0.7052 | 70.52% |
| Androgen receptor binding | - | 0.8697 | 86.97% |
| Thyroid receptor binding | - | 0.6176 | 61.76% |
| Glucocorticoid receptor binding | - | 0.4645 | 46.45% |
| Aromatase binding | - | 0.8562 | 85.62% |
| PPAR gamma | - | 0.9170 | 91.70% |
| Honey bee toxicity | - | 0.9002 | 90.02% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.9200 | 92.00% |
| Fish aquatic toxicity | - | 0.9241 | 92.41% |
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 | 94.86% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.98% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.67% | 89.34% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.15% | 90.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.91% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.69% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.28% | 94.73% |
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 | 13743924 |
| LOTUS | LTS0209253 |
| wikiData | Q105007551 |