(4R,5S,6R,7R)-1-deuterio-4,5,6,7,8-pentahydroxyoctan-3-one
| Internal ID | b812888c-0e00-494b-a3a6-099cf447b9b6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (4R,5S,6R,7R)-1-deuterio-4,5,6,7,8-pentahydroxyoctan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H16O6/c1-2-4(10)6(12)8(14)7(13)5(11)3-9/h5-9,11-14H,2-3H2,1H3/t5-,6+,7-,8-/m1/s1/i1D |
| InChI Key | IJPCXCDDMAUNSI-DUNIMKRQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H16O6 |
| Molecular Weight | 209.21 g/mol |
| Exact Mass | 209.10096497 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | -2.70 |
| Atomic LogP (AlogP) | -2.60 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6819 | 68.19% |
| Caco-2 | - | 0.9337 | 93.37% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6893 | 68.93% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.9438 | 94.38% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9558 | 95.58% |
| P-glycoprotein inhibitior | - | 0.9700 | 97.00% |
| P-glycoprotein substrate | - | 0.9425 | 94.25% |
| CYP3A4 substrate | - | 0.6432 | 64.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7867 | 78.67% |
| CYP3A4 inhibition | - | 0.9134 | 91.34% |
| CYP2C9 inhibition | - | 0.9147 | 91.47% |
| CYP2C19 inhibition | - | 0.9309 | 93.09% |
| CYP2D6 inhibition | - | 0.9229 | 92.29% |
| CYP1A2 inhibition | - | 0.8372 | 83.72% |
| CYP2C8 inhibition | - | 0.9779 | 97.79% |
| CYP inhibitory promiscuity | - | 0.9525 | 95.25% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.7700 | 77.00% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9630 | 96.30% |
| Skin irritation | - | 0.7595 | 75.95% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7973 | 79.73% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.9125 | 91.25% |
| skin sensitisation | - | 0.9399 | 93.99% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4937 | 49.37% |
| Acute Oral Toxicity (c) | IV | 0.7245 | 72.45% |
| Estrogen receptor binding | - | 0.7357 | 73.57% |
| Androgen receptor binding | - | 0.8582 | 85.82% |
| Thyroid receptor binding | - | 0.6055 | 60.55% |
| Glucocorticoid receptor binding | + | 0.7426 | 74.26% |
| Aromatase binding | - | 0.8063 | 80.63% |
| PPAR gamma | - | 0.7031 | 70.31% |
| Honey bee toxicity | - | 0.9300 | 93.00% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.8800 | 88.00% |
| Fish aquatic toxicity | - | 0.9326 | 93.26% |
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 | 95.42% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.68% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.74% | 83.82% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.48% | 96.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.87% | 97.29% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.83% | 98.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.35% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.76% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.24% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.05% | 99.17% |
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 | 141732973 |
| LOTUS | LTS0180168 |
| wikiData | Q105114048 |