3,4,5-Triethyl-5-(2-ethyl-4-phenylbuta-1,3-dienyl)-1,7-dimethyl-2-oxo-1,3,3a,7a-tetrahydroindene-4-carboxylic acid
| Internal ID | 4bacc92c-c0ef-4015-8c28-55b5a867cc1c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3,4,5-triethyl-5-(2-ethyl-4-phenylbuta-1,3-dienyl)-1,7-dimethyl-2-oxo-1,3,3a,7a-tetrahydroindene-4-carboxylic acid |
| SMILES (Canonical) | CCC1C2C(C(C1=O)C)C(=CC(C2(CC)C(=O)O)(CC)C=C(CC)C=CC3=CC=CC=C3)C |
| SMILES (Isomeric) | CCC1C2C(C(C1=O)C)C(=CC(C2(CC)C(=O)O)(CC)C=C(CC)C=CC3=CC=CC=C3)C |
| InChI | InChI=1S/C30H40O3/c1-7-22(16-17-23-14-12-11-13-15-23)19-29(9-3)18-20(5)25-21(6)27(31)24(8-2)26(25)30(29,10-4)28(32)33/h11-19,21,24-26H,7-10H2,1-6H3,(H,32,33) |
| InChI Key | PCVBTWPATLPBJL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O3 |
| Molecular Weight | 448.60 g/mol |
| Exact Mass | 448.29774513 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 7.35 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | - | 0.5602 | 56.02% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8331 | 83.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8311 | 83.11% |
| OATP1B3 inhibitior | + | 0.9301 | 93.01% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9931 | 99.31% |
| P-glycoprotein inhibitior | + | 0.7439 | 74.39% |
| P-glycoprotein substrate | - | 0.5091 | 50.91% |
| CYP3A4 substrate | + | 0.5918 | 59.18% |
| 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 | + | 0.7582 | 75.82% |
| 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 | - | 0.9684 | 96.84% |
| Skin irritation | - | 0.5922 | 59.22% |
| Skin corrosion | - | 0.9634 | 96.34% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8948 | 89.48% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5065 | 50.65% |
| skin sensitisation | - | 0.5538 | 55.38% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6318 | 63.18% |
| Acute Oral Toxicity (c) | III | 0.5214 | 52.14% |
| Estrogen receptor binding | + | 0.7222 | 72.22% |
| Androgen receptor binding | + | 0.6911 | 69.11% |
| Thyroid receptor binding | + | 0.7173 | 71.73% |
| Glucocorticoid receptor binding | + | 0.7721 | 77.21% |
| Aromatase binding | + | 0.6039 | 60.39% |
| PPAR gamma | + | 0.6123 | 61.23% |
| Honey bee toxicity | - | 0.8962 | 89.62% |
| Biodegradation | - | 0.9000 | 90.00% |
| 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 | 95.49% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.30% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.15% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.46% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.47% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.32% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.45% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.30% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.85% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.62% | 97.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.15% | 96.09% |
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 | 73228826 |
| LOTUS | LTS0165546 |
| wikiData | Q105206060 |