3-Formyl-5-(1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl)pent-2-enoic acid
| Internal ID | 6e6a4e62-d3c7-4d1e-ad4e-11ba0ef28a44 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 3-formyl-5-(1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl)pent-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O3/c1-14-7-8-16-17(6-5-10-19(16,2)3)20(14,4)11-9-15(13-21)12-18(22)23/h12-14H,5-11H2,1-4H3,(H,22,23) |
| InChI Key | LQVWGTLJFDCAOZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.92 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | + | 0.6964 | 69.64% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7138 | 71.38% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.7829 | 78.29% |
| OATP1B3 inhibitior | - | 0.3712 | 37.12% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.6897 | 68.97% |
| P-glycoprotein inhibitior | - | 0.6944 | 69.44% |
| P-glycoprotein substrate | - | 0.7931 | 79.31% |
| CYP3A4 substrate | + | 0.5654 | 56.54% |
| CYP2C9 substrate | - | 0.7859 | 78.59% |
| CYP2D6 substrate | - | 0.9118 | 91.18% |
| CYP3A4 inhibition | - | 0.8641 | 86.41% |
| CYP2C9 inhibition | - | 0.6801 | 68.01% |
| CYP2C19 inhibition | - | 0.7328 | 73.28% |
| CYP2D6 inhibition | - | 0.9375 | 93.75% |
| CYP1A2 inhibition | - | 0.8374 | 83.74% |
| CYP2C8 inhibition | - | 0.7875 | 78.75% |
| CYP inhibitory promiscuity | - | 0.7503 | 75.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6621 | 66.21% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.8594 | 85.94% |
| Skin irritation | - | 0.5846 | 58.46% |
| Skin corrosion | - | 0.9729 | 97.29% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7090 | 70.90% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5399 | 53.99% |
| skin sensitisation | + | 0.7491 | 74.91% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8875 | 88.75% |
| Acute Oral Toxicity (c) | III | 0.7387 | 73.87% |
| Estrogen receptor binding | + | 0.6261 | 62.61% |
| Androgen receptor binding | + | 0.6159 | 61.59% |
| Thyroid receptor binding | + | 0.6875 | 68.75% |
| Glucocorticoid receptor binding | + | 0.5924 | 59.24% |
| Aromatase binding | + | 0.5218 | 52.18% |
| PPAR gamma | + | 0.7051 | 70.51% |
| Honey bee toxicity | - | 0.9210 | 92.10% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 95.78% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.47% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.54% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.96% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.42% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.38% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.51% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.88% | 93.00% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 81.55% | 91.67% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.46% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.36% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162845527 |
| LOTUS | LTS0223451 |
| wikiData | Q105155902 |