4-(Hydroxymethyl)-5-methylhexane-1,2,4,5-tetrol
| Internal ID | 144520d9-0144-4322-b191-44172e91ac80 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 4-(hydroxymethyl)-5-methylhexane-1,2,4,5-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H18O5/c1-7(2,12)8(13,5-10)3-6(11)4-9/h6,9-13H,3-5H2,1-2H3 |
| InChI Key | OPOAWFXGNGEVTG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H18O5 |
| Molecular Weight | 194.23 g/mol |
| Exact Mass | 194.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | -1.78 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6650 | 66.50% |
| Caco-2 | - | 0.6394 | 63.94% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6439 | 64.39% |
| OATP2B1 inhibitior | - | 0.8491 | 84.91% |
| OATP1B1 inhibitior | + | 0.9046 | 90.46% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9430 | 94.30% |
| P-glycoprotein inhibitior | - | 0.9829 | 98.29% |
| P-glycoprotein substrate | - | 0.9215 | 92.15% |
| CYP3A4 substrate | - | 0.6404 | 64.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7639 | 76.39% |
| CYP3A4 inhibition | - | 0.9716 | 97.16% |
| CYP2C9 inhibition | - | 0.8739 | 87.39% |
| CYP2C19 inhibition | - | 0.8805 | 88.05% |
| CYP2D6 inhibition | - | 0.9280 | 92.80% |
| CYP1A2 inhibition | - | 0.8738 | 87.38% |
| CYP2C8 inhibition | - | 0.9737 | 97.37% |
| CYP inhibitory promiscuity | - | 0.9684 | 96.84% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.7445 | 74.45% |
| Eye corrosion | - | 0.9778 | 97.78% |
| Eye irritation | + | 0.7053 | 70.53% |
| Skin irritation | - | 0.7700 | 77.00% |
| Skin corrosion | - | 0.9808 | 98.08% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5074 | 50.74% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8479 | 84.79% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.9222 | 92.22% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7589 | 75.89% |
| Acute Oral Toxicity (c) | IV | 0.6149 | 61.49% |
| Estrogen receptor binding | - | 0.7517 | 75.17% |
| Androgen receptor binding | - | 0.8447 | 84.47% |
| Thyroid receptor binding | - | 0.7047 | 70.47% |
| Glucocorticoid receptor binding | - | 0.7896 | 78.96% |
| Aromatase binding | - | 0.7566 | 75.66% |
| PPAR gamma | - | 0.8385 | 83.85% |
| Honey bee toxicity | - | 0.9569 | 95.69% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8955 | 89.55% |
| Fish aquatic toxicity | - | 0.8340 | 83.40% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.84% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.62% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.04% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.40% | 97.25% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.98% | 87.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162925145 |
| LOTUS | LTS0258651 |
| wikiData | Q105196463 |