3,4,5-Triethyl-1,7-dimethyl-2-oxo-5-(2-phenylethenyl)-1,3,3a,7a-tetrahydroindene-4-carboxylic acid
| Internal ID | 7758a009-3af1-4c44-b276-640d476490fc |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Styrenes |
| IUPAC Name | 3,4,5-triethyl-1,7-dimethyl-2-oxo-5-(2-phenylethenyl)-1,3,3a,7a-tetrahydroindene-4-carboxylic acid |
| SMILES (Canonical) | CCC1C2C(C(C1=O)C)C(=CC(C2(CC)C(=O)O)(CC)C=CC3=CC=CC=C3)C |
| SMILES (Isomeric) | CCC1C2C(C(C1=O)C)C(=CC(C2(CC)C(=O)O)(CC)C=CC3=CC=CC=C3)C |
| InChI | InChI=1S/C26H34O3/c1-6-20-22-21(18(5)23(20)27)17(4)16-25(7-2,26(22,8-3)24(28)29)15-14-19-12-10-9-11-13-19/h9-16,18,20-22H,6-8H2,1-5H3,(H,28,29) |
| InChI Key | NWIUMJGNMGJQCO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H34O3 |
| Molecular Weight | 394.50 g/mol |
| Exact Mass | 394.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 6.01 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.6495 | 64.95% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8331 | 83.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8178 | 81.78% |
| OATP1B3 inhibitior | + | 0.9301 | 93.01% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9709 | 97.09% |
| P-glycoprotein inhibitior | - | 0.4665 | 46.65% |
| P-glycoprotein substrate | - | 0.6399 | 63.99% |
| CYP3A4 substrate | + | 0.5647 | 56.47% |
| CYP2C9 substrate | - | 0.8170 | 81.70% |
| CYP2D6 substrate | - | 0.8698 | 86.98% |
| CYP3A4 inhibition | - | 0.6047 | 60.47% |
| CYP2C9 inhibition | - | 0.6018 | 60.18% |
| CYP2C19 inhibition | - | 0.5677 | 56.77% |
| CYP2D6 inhibition | - | 0.9240 | 92.40% |
| CYP1A2 inhibition | - | 0.8156 | 81.56% |
| CYP2C8 inhibition | + | 0.5373 | 53.73% |
| CYP inhibitory promiscuity | + | 0.5315 | 53.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8956 | 89.56% |
| Carcinogenicity (trinary) | Non-required | 0.5244 | 52.44% |
| Eye corrosion | - | 0.9942 | 99.42% |
| Eye irritation | - | 0.9640 | 96.40% |
| Skin irritation | - | 0.5922 | 59.22% |
| Skin corrosion | - | 0.9634 | 96.34% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9057 | 90.57% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6304 | 63.04% |
| skin sensitisation | - | 0.5538 | 55.38% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5661 | 56.61% |
| Acute Oral Toxicity (c) | III | 0.5214 | 52.14% |
| Estrogen receptor binding | + | 0.6467 | 64.67% |
| Androgen receptor binding | + | 0.6700 | 67.00% |
| Thyroid receptor binding | + | 0.6323 | 63.23% |
| Glucocorticoid receptor binding | + | 0.6964 | 69.64% |
| Aromatase binding | + | 0.6670 | 66.70% |
| PPAR gamma | - | 0.5317 | 53.17% |
| Honey bee toxicity | - | 0.9249 | 92.49% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.93% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.39% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.17% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.48% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.69% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.42% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.48% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 84.95% | 97.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.93% | 94.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.35% | 89.00% |
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 | 73231466 |
| LOTUS | LTS0180805 |
| wikiData | Q105186627 |