2-[5-(2,6-Dimethyl-10-phenyldecyl)-3,5-dimethyldioxolan-3-yl]acetic acid
| Internal ID | bba7d431-80c4-400c-a94d-6b9991e2a429 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives |
| IUPAC Name | 2-[5-(2,6-dimethyl-10-phenyldecyl)-3,5-dimethyldioxolan-3-yl]acetic acid |
| SMILES (Canonical) | CC(CCCCC1=CC=CC=C1)CCCC(C)CC2(CC(OO2)(C)CC(=O)O)C |
| SMILES (Isomeric) | CC(CCCCC1=CC=CC=C1)CCCC(C)CC2(CC(OO2)(C)CC(=O)O)C |
| InChI | InChI=1S/C25H40O4/c1-20(11-8-9-16-22-14-6-5-7-15-22)12-10-13-21(2)17-24(3)19-25(4,29-28-24)18-23(26)27/h5-7,14-15,20-21H,8-13,16-19H2,1-4H3,(H,26,27) |
| InChI Key | YVFXEWAKTKCCQQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H40O4 |
| Molecular Weight | 404.60 g/mol |
| Exact Mass | 404.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 6.58 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 2-[5-(2,6-Dimethyl-10-phenyldecyl)-3,5-dimethyldioxolan-3-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-5-26-dimethyl-10-phenyldecyl-35-dimethyldioxolan-3-ylacetic-acid.jpg "2D Structure of 2-[5-(2,6-Dimethyl-10-phenyldecyl)-3,5-dimethyldioxolan-3-yl]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9625 | 96.25% |
| Caco-2 | - | 0.5702 | 57.02% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6535 | 65.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9079 | 90.79% |
| OATP1B3 inhibitior | + | 0.9008 | 90.08% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9203 | 92.03% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.6032 | 60.32% |
| CYP3A4 substrate | + | 0.5835 | 58.35% |
| CYP2C9 substrate | + | 0.6409 | 64.09% |
| CYP2D6 substrate | - | 0.8623 | 86.23% |
| CYP3A4 inhibition | - | 0.7146 | 71.46% |
| CYP2C9 inhibition | - | 0.7429 | 74.29% |
| CYP2C19 inhibition | - | 0.7999 | 79.99% |
| CYP2D6 inhibition | - | 0.9230 | 92.30% |
| CYP1A2 inhibition | - | 0.7713 | 77.13% |
| CYP2C8 inhibition | - | 0.7750 | 77.50% |
| CYP inhibitory promiscuity | - | 0.9279 | 92.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6229 | 62.29% |
| Eye corrosion | - | 0.9655 | 96.55% |
| Eye irritation | - | 0.9467 | 94.67% |
| Skin irritation | - | 0.5794 | 57.94% |
| Skin corrosion | - | 0.9292 | 92.92% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7788 | 77.88% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.6261 | 62.61% |
| skin sensitisation | - | 0.7839 | 78.39% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6952 | 69.52% |
| Acute Oral Toxicity (c) | III | 0.5329 | 53.29% |
| Estrogen receptor binding | + | 0.7406 | 74.06% |
| Androgen receptor binding | + | 0.6264 | 62.64% |
| Thyroid receptor binding | + | 0.6524 | 65.24% |
| Glucocorticoid receptor binding | + | 0.7456 | 74.56% |
| Aromatase binding | + | 0.6989 | 69.89% |
| PPAR gamma | + | 0.5901 | 59.01% |
| Honey bee toxicity | - | 0.9370 | 93.70% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9522 | 95.22% |
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 | 98.06% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.90% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.61% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.83% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.29% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.42% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.73% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.60% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.08% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.95% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 83.39% | 97.50% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 82.90% | 100.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.68% | 96.25% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 81.82% | 93.81% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.41% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75166917 |
| LOTUS | LTS0273846 |
| wikiData | Q105365318 |