7,8-Dihydroxyoct-5-en-2-one
| Internal ID | 5e26bdee-81de-43fa-aa23-b2cda942425f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 7,8-dihydroxyoct-5-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H14O3/c1-7(10)4-2-3-5-8(11)6-9/h3,5,8-9,11H,2,4,6H2,1H3 |
| InChI Key | FJIXUFNGODJNCX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H14O3 |
| Molecular Weight | 158.19 g/mol |
| Exact Mass | 158.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | 0.26 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9607 | 96.07% |
| Caco-2 | - | 0.5154 | 51.54% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7471 | 74.71% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.9087 | 90.87% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8670 | 86.70% |
| P-glycoprotein inhibitior | - | 0.9886 | 98.86% |
| P-glycoprotein substrate | - | 0.9605 | 96.05% |
| CYP3A4 substrate | - | 0.6802 | 68.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8147 | 81.47% |
| CYP3A4 inhibition | - | 0.9429 | 94.29% |
| CYP2C9 inhibition | - | 0.8684 | 86.84% |
| CYP2C19 inhibition | - | 0.8989 | 89.89% |
| CYP2D6 inhibition | - | 0.9241 | 92.41% |
| CYP1A2 inhibition | - | 0.6542 | 65.42% |
| CYP2C8 inhibition | - | 0.9821 | 98.21% |
| CYP inhibitory promiscuity | - | 0.9489 | 94.89% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.8085 | 80.85% |
| Eye corrosion | - | 0.6037 | 60.37% |
| Eye irritation | + | 0.7347 | 73.47% |
| Skin irritation | - | 0.5316 | 53.16% |
| Skin corrosion | - | 0.8461 | 84.61% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7654 | 76.54% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.6337 | 63.37% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.8531 | 85.31% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4901 | 49.01% |
| Acute Oral Toxicity (c) | III | 0.6307 | 63.07% |
| Estrogen receptor binding | - | 0.9708 | 97.08% |
| Androgen receptor binding | - | 0.9395 | 93.95% |
| Thyroid receptor binding | - | 0.8743 | 87.43% |
| Glucocorticoid receptor binding | - | 0.8301 | 83.01% |
| Aromatase binding | - | 0.9149 | 91.49% |
| PPAR gamma | - | 0.7945 | 79.45% |
| Honey bee toxicity | - | 0.9222 | 92.22% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | - | 0.6006 | 60.06% |
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 | 92.67% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.20% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.13% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.51% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.51% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.39% | 85.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.86% | 89.34% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.51% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.03% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162814535 |
| LOTUS | LTS0213125 |
| wikiData | Q103819056 |