7-Hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one
| Internal ID | edaf0928-bba7-4191-954d-5bcc48afb8b5 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 7-hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H14O3/c1-7(11)3-4-9(6-10)5-8(2)12/h3-5,8,10,12H,6H2,1-2H3 |
| InChI Key | KZEYOZKGIDUZLU-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C9H14O3 |
| Molecular Weight | 170.21 g/mol |
| Exact Mass | 170.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.43 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9744 | 97.44% |
| Caco-2 | + | 0.6973 | 69.73% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7347 | 73.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9464 | 94.64% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9258 | 92.58% |
| P-glycoprotein inhibitior | - | 0.9849 | 98.49% |
| P-glycoprotein substrate | - | 0.9402 | 94.02% |
| CYP3A4 substrate | - | 0.6446 | 64.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8592 | 85.92% |
| CYP3A4 inhibition | - | 0.8025 | 80.25% |
| CYP2C9 inhibition | - | 0.8234 | 82.34% |
| CYP2C19 inhibition | - | 0.8248 | 82.48% |
| CYP2D6 inhibition | - | 0.8952 | 89.52% |
| CYP1A2 inhibition | - | 0.8230 | 82.30% |
| CYP2C8 inhibition | - | 0.9806 | 98.06% |
| CYP inhibitory promiscuity | - | 0.6317 | 63.17% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.5640 | 56.40% |
| Carcinogenicity (trinary) | Non-required | 0.7016 | 70.16% |
| Eye corrosion | - | 0.5626 | 56.26% |
| Eye irritation | + | 0.5535 | 55.35% |
| Skin irritation | + | 0.5071 | 50.71% |
| Skin corrosion | - | 0.5158 | 51.58% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7341 | 73.41% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5447 | 54.47% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6067 | 60.67% |
| Acute Oral Toxicity (c) | III | 0.6819 | 68.19% |
| Estrogen receptor binding | - | 0.9773 | 97.73% |
| Androgen receptor binding | - | 0.9094 | 90.94% |
| Thyroid receptor binding | - | 0.8351 | 83.51% |
| Glucocorticoid receptor binding | - | 0.8884 | 88.84% |
| Aromatase binding | - | 0.8768 | 87.68% |
| PPAR gamma | - | 0.8437 | 84.37% |
| Honey bee toxicity | - | 0.8974 | 89.74% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.9300 | 93.00% |
| Fish aquatic toxicity | - | 0.5809 | 58.09% |
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 | 93.97% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.82% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.86% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.05% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.62% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.80% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.42% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162962696 |
| LOTUS | LTS0150521 |
| wikiData | Q104170718 |