3,4-Diethyl-5-(2-ethyl-4-phenylbuta-1,3-dienyl)-1,5,7-trimethyl-2-oxo-1,3,3a,7a-tetrahydroindene-4-carboxylic acid
| Internal ID | ca022469-2aa7-4e41-8a69-b36d6ee92dd0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3,4-diethyl-5-(2-ethyl-4-phenylbuta-1,3-dienyl)-1,5,7-trimethyl-2-oxo-1,3,3a,7a-tetrahydroindene-4-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H38O3/c1-7-21(15-16-22-13-11-10-12-14-22)18-28(6)17-19(4)24-20(5)26(30)23(8-2)25(24)29(28,9-3)27(31)32/h10-18,20,23-25H,7-9H2,1-6H3,(H,31,32) |
| InChI Key | YQYZAJNASHEVJA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H38O3 |
| Molecular Weight | 434.60 g/mol |
| Exact Mass | 434.28209507 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 6.96 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5641 | 56.41% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7659 | 76.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8270 | 82.70% |
| OATP1B3 inhibitior | + | 0.9202 | 92.02% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9913 | 99.13% |
| P-glycoprotein inhibitior | + | 0.6739 | 67.39% |
| P-glycoprotein substrate | - | 0.5597 | 55.97% |
| CYP3A4 substrate | + | 0.6104 | 61.04% |
| CYP2C9 substrate | - | 0.8170 | 81.70% |
| CYP2D6 substrate | - | 0.8698 | 86.98% |
| CYP3A4 inhibition | - | 0.8393 | 83.93% |
| CYP2C9 inhibition | - | 0.7207 | 72.07% |
| CYP2C19 inhibition | - | 0.6848 | 68.48% |
| CYP2D6 inhibition | - | 0.9184 | 91.84% |
| CYP1A2 inhibition | - | 0.8404 | 84.04% |
| CYP2C8 inhibition | + | 0.7596 | 75.96% |
| CYP inhibitory promiscuity | - | 0.5819 | 58.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8513 | 85.13% |
| Carcinogenicity (trinary) | Non-required | 0.5612 | 56.12% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.9654 | 96.54% |
| Skin irritation | - | 0.5272 | 52.72% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8914 | 89.14% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | + | 0.5262 | 52.62% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.4601 | 46.01% |
| Acute Oral Toxicity (c) | III | 0.5940 | 59.40% |
| Estrogen receptor binding | + | 0.7766 | 77.66% |
| Androgen receptor binding | + | 0.6888 | 68.88% |
| Thyroid receptor binding | + | 0.7475 | 74.75% |
| Glucocorticoid receptor binding | + | 0.7585 | 75.85% |
| Aromatase binding | + | 0.6605 | 66.05% |
| PPAR gamma | + | 0.6374 | 63.74% |
| Honey bee toxicity | - | 0.8930 | 89.30% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.24% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.14% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.12% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.23% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.52% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.51% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.54% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.51% | 96.95% |
| CHEMBL5028 | O14672 | ADAM10 | 83.28% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.87% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.61% | 96.47% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.52% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74000330 |
| LOTUS | LTS0015499 |
| wikiData | Q105352663 |