3-[5-Hydroxy-6-(4-methyldec-2-en-2-yl)-2-oxooxan-3-ylidene]propanoic acid
| Internal ID | e6feace2-2d29-4a09-a600-101b421091ce |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | 3-[5-hydroxy-6-(4-methyldec-2-en-2-yl)-2-oxooxan-3-ylidene]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H30O5/c1-4-5-6-7-8-13(2)11-14(3)18-16(20)12-15(19(23)24-18)9-10-17(21)22/h9,11,13,16,18,20H,4-8,10,12H2,1-3H3,(H,21,22) |
| InChI Key | XMARGTUPGWFYOK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H30O5 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.62 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 3-[5-Hydroxy-6-(4-methyldec-2-en-2-yl)-2-oxooxan-3-ylidene]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3-5-hydroxy-6-4-methyldec-2-en-2-yl-2-oxooxan-3-ylidenepropanoic-acid.jpg "2D Structure of 3-[5-Hydroxy-6-(4-methyldec-2-en-2-yl)-2-oxooxan-3-ylidene]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9415 | 94.15% |
| Caco-2 | + | 0.5312 | 53.12% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7730 | 77.30% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8917 | 89.17% |
| OATP1B3 inhibitior | + | 0.9542 | 95.42% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6408 | 64.08% |
| P-glycoprotein inhibitior | - | 0.5777 | 57.77% |
| P-glycoprotein substrate | - | 0.6470 | 64.70% |
| CYP3A4 substrate | + | 0.5641 | 56.41% |
| CYP2C9 substrate | - | 0.5676 | 56.76% |
| CYP2D6 substrate | - | 0.9077 | 90.77% |
| CYP3A4 inhibition | - | 0.5513 | 55.13% |
| CYP2C9 inhibition | - | 0.9459 | 94.59% |
| CYP2C19 inhibition | - | 0.7152 | 71.52% |
| CYP2D6 inhibition | - | 0.8860 | 88.60% |
| CYP1A2 inhibition | - | 0.9204 | 92.04% |
| CYP2C8 inhibition | - | 0.9130 | 91.30% |
| CYP inhibitory promiscuity | - | 0.9634 | 96.34% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9415 | 94.15% |
| Carcinogenicity (trinary) | Non-required | 0.7208 | 72.08% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.8822 | 88.22% |
| Skin irritation | - | 0.5461 | 54.61% |
| Skin corrosion | - | 0.9463 | 94.63% |
| Ames mutagenesis | - | 0.8578 | 85.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6184 | 61.84% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5083 | 50.83% |
| skin sensitisation | - | 0.7820 | 78.20% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5117 | 51.17% |
| Acute Oral Toxicity (c) | III | 0.6486 | 64.86% |
| Estrogen receptor binding | - | 0.5680 | 56.80% |
| Androgen receptor binding | - | 0.6451 | 64.51% |
| Thyroid receptor binding | - | 0.5787 | 57.87% |
| Glucocorticoid receptor binding | + | 0.5933 | 59.33% |
| Aromatase binding | - | 0.6491 | 64.91% |
| PPAR gamma | - | 0.5745 | 57.45% |
| Honey bee toxicity | - | 0.9363 | 93.63% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6308 | 63.08% |
| Fish aquatic toxicity | + | 0.9657 | 96.57% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.53% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.51% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.70% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.49% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.37% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.70% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.26% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.10% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.58% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.75% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.36% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.87% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.76% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.94% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.50% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.77% | 100.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.59% | 92.08% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.83% | 90.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.50% | 97.29% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.37% | 98.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.31% | 100.00% |
| CHEMBL3776 | Q14790 | Caspase-8 | 80.22% | 97.06% |
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 | 76028734 |
| LOTUS | LTS0211248 |
| wikiData | Q105330617 |