2-(1-Hydroxyundecyl)-1,4-dioxaspiro[2.4]hept-6-en-5-one
| Internal ID | f2b40441-f4db-43ee-8e2d-742e880f12f1 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 2-(1-hydroxyundecyl)-1,4-dioxaspiro[2.4]hept-6-en-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H26O4/c1-2-3-4-5-6-7-8-9-10-13(17)15-16(20-15)12-11-14(18)19-16/h11-13,15,17H,2-10H2,1H3 |
| InChI Key | OVCKEBNEXYHPRC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H26O4 |
| Molecular Weight | 282.37 g/mol |
| Exact Mass | 282.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.09 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 2-(1-Hydroxyundecyl)-1,4-dioxaspiro[2.4]hept-6-en-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-1-hydroxyundecyl-14-dioxaspiro24hept-6-en-5-one.jpg "2D Structure of 2-(1-Hydroxyundecyl)-1,4-dioxaspiro[2.4]hept-6-en-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9605 | 96.05% |
| Caco-2 | + | 0.5482 | 54.82% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6348 | 63.48% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.9127 | 91.27% |
| OATP1B3 inhibitior | + | 0.8875 | 88.75% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5997 | 59.97% |
| P-glycoprotein inhibitior | - | 0.8559 | 85.59% |
| P-glycoprotein substrate | - | 0.7655 | 76.55% |
| CYP3A4 substrate | + | 0.5160 | 51.60% |
| CYP2C9 substrate | - | 0.8137 | 81.37% |
| CYP2D6 substrate | - | 0.8643 | 86.43% |
| CYP3A4 inhibition | - | 0.7279 | 72.79% |
| CYP2C9 inhibition | - | 0.8493 | 84.93% |
| CYP2C19 inhibition | - | 0.7577 | 75.77% |
| CYP2D6 inhibition | - | 0.9369 | 93.69% |
| CYP1A2 inhibition | - | 0.6676 | 66.76% |
| CYP2C8 inhibition | - | 0.8245 | 82.45% |
| CYP inhibitory promiscuity | - | 0.9640 | 96.40% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5479 | 54.79% |
| Eye corrosion | - | 0.9688 | 96.88% |
| Eye irritation | - | 0.8934 | 89.34% |
| Skin irritation | + | 0.5574 | 55.74% |
| Skin corrosion | - | 0.8604 | 86.04% |
| Ames mutagenesis | - | 0.8654 | 86.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6595 | 65.95% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6132 | 61.32% |
| skin sensitisation | - | 0.8064 | 80.64% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5160 | 51.60% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5628 | 56.28% |
| Estrogen receptor binding | + | 0.6152 | 61.52% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.7699 | 76.99% |
| Glucocorticoid receptor binding | + | 0.6985 | 69.85% |
| Aromatase binding | - | 0.6465 | 64.65% |
| PPAR gamma | - | 0.5287 | 52.87% |
| Honey bee toxicity | - | 0.9763 | 97.63% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7016 | 70.16% |
| Fish aquatic toxicity | + | 0.9128 | 91.28% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.73% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.90% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.83% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.26% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.03% | 99.17% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.12% | 92.88% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.18% | 97.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.97% | 94.45% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 85.75% | 95.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.99% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.41% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.04% | 97.25% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.75% | 92.08% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.71% | 92.86% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.60% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.03% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.62% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.72% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.03% | 91.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 78074169 |
| LOTUS | LTS0129013 |
| wikiData | Q104193791 |