2-(2-Hydroxyethyl)-1,10-dioxaspiro[4.5]dec-7-en-4-one
| Internal ID | 090cafe4-0a4b-4919-9478-113f0dec5a55 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | 2-(2-hydroxyethyl)-1,10-dioxaspiro[4.5]dec-7-en-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H14O4/c11-5-3-8-7-9(12)10(14-8)4-1-2-6-13-10/h1-2,8,11H,3-7H2 |
| InChI Key | KJFHGWKWDORWRJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H14O4 |
| Molecular Weight | 198.22 g/mol |
| Exact Mass | 198.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.40 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2-(2-Hydroxyethyl)-1,10-dioxaspiro[4.5]dec-7-en-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-2-hydroxyethyl-110-dioxaspiro45dec-7-en-4-one.jpg "2D Structure of 2-(2-Hydroxyethyl)-1,10-dioxaspiro[4.5]dec-7-en-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7719 | 77.19% |
| Caco-2 | + | 0.7492 | 74.92% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7729 | 77.29% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.9330 | 93.30% |
| OATP1B3 inhibitior | + | 0.9494 | 94.94% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8045 | 80.45% |
| P-glycoprotein inhibitior | - | 0.9873 | 98.73% |
| P-glycoprotein substrate | - | 0.8656 | 86.56% |
| CYP3A4 substrate | - | 0.5681 | 56.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8085 | 80.85% |
| CYP3A4 inhibition | - | 0.9609 | 96.09% |
| CYP2C9 inhibition | - | 0.9612 | 96.12% |
| CYP2C19 inhibition | - | 0.9154 | 91.54% |
| CYP2D6 inhibition | - | 0.9216 | 92.16% |
| CYP1A2 inhibition | - | 0.9390 | 93.90% |
| CYP2C8 inhibition | - | 0.9058 | 90.58% |
| CYP inhibitory promiscuity | - | 0.9787 | 97.87% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5975 | 59.75% |
| Eye corrosion | - | 0.9495 | 94.95% |
| Eye irritation | + | 0.6553 | 65.53% |
| Skin irritation | - | 0.7847 | 78.47% |
| Skin corrosion | - | 0.9384 | 93.84% |
| Ames mutagenesis | - | 0.6924 | 69.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4835 | 48.35% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5021 | 50.21% |
| skin sensitisation | - | 0.9112 | 91.12% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5238 | 52.38% |
| Acute Oral Toxicity (c) | III | 0.5780 | 57.80% |
| Estrogen receptor binding | - | 0.8237 | 82.37% |
| Androgen receptor binding | - | 0.6238 | 62.38% |
| Thyroid receptor binding | - | 0.7680 | 76.80% |
| Glucocorticoid receptor binding | - | 0.6520 | 65.20% |
| Aromatase binding | - | 0.7395 | 73.95% |
| PPAR gamma | - | 0.6493 | 64.93% |
| Honey bee toxicity | - | 0.8411 | 84.11% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.7717 | 77.17% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.45% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.23% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.77% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.57% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.37% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.56% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.65% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.27% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73836304 |
| LOTUS | LTS0040158 |
| wikiData | Q105141823 |