3,5-diethyl-1,4,7-trimethyl-5-(2-phenylethenyl)-3a,7a-dihydro-1H-indene-4-carboxylic acid
| Internal ID | 3207f13d-320e-4e42-93f4-a527ea38ca5e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Styrenes |
| IUPAC Name | 3,5-diethyl-1,4,7-trimethyl-5-(2-phenylethenyl)-3a,7a-dihydro-1H-indene-4-carboxylic acid |
| SMILES (Canonical) | CCC1=CC(C2C1C(C(C=C2C)(CC)C=CC3=CC=CC=C3)(C)C(=O)O)C |
| SMILES (Isomeric) | CCC1=CC(C2C1C(C(C=C2C)(CC)C=CC3=CC=CC=C3)(C)C(=O)O)C |
| InChI | InChI=1S/C25H32O2/c1-6-20-15-17(3)21-18(4)16-25(7-2,24(5,22(20)21)23(26)27)14-13-19-11-9-8-10-12-19/h8-17,21-22H,6-7H2,1-5H3,(H,26,27) |
| InChI Key | DGVIYEMUVWSVTP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O2 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 6.37 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7109 | 71.09% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.3771 | 37.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8473 | 84.73% |
| OATP1B3 inhibitior | + | 0.9056 | 90.56% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9705 | 97.05% |
| P-glycoprotein inhibitior | - | 0.4317 | 43.17% |
| P-glycoprotein substrate | - | 0.5951 | 59.51% |
| CYP3A4 substrate | + | 0.5774 | 57.74% |
| CYP2C9 substrate | - | 0.8030 | 80.30% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.8087 | 80.87% |
| CYP2C9 inhibition | - | 0.7455 | 74.55% |
| CYP2C19 inhibition | - | 0.5541 | 55.41% |
| CYP2D6 inhibition | - | 0.8850 | 88.50% |
| CYP1A2 inhibition | - | 0.7136 | 71.36% |
| CYP2C8 inhibition | + | 0.6890 | 68.90% |
| CYP inhibitory promiscuity | + | 0.7488 | 74.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7613 | 76.13% |
| Carcinogenicity (trinary) | Non-required | 0.5446 | 54.46% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9536 | 95.36% |
| Skin irritation | + | 0.5603 | 56.03% |
| Skin corrosion | - | 0.9117 | 91.17% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8964 | 89.64% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | + | 0.6615 | 66.15% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6456 | 64.56% |
| Acute Oral Toxicity (c) | III | 0.7188 | 71.88% |
| Estrogen receptor binding | + | 0.7682 | 76.82% |
| Androgen receptor binding | - | 0.4838 | 48.38% |
| Thyroid receptor binding | + | 0.7196 | 71.96% |
| Glucocorticoid receptor binding | + | 0.5912 | 59.12% |
| Aromatase binding | + | 0.7747 | 77.47% |
| PPAR gamma | + | 0.5989 | 59.89% |
| Honey bee toxicity | - | 0.9148 | 91.48% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 | 95.44% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.03% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.72% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.34% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.64% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.38% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.80% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 85.08% | 97.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.75% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.17% | 94.73% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 81.38% | 92.51% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.39% | 95.50% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.00% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75244212 |
| LOTUS | LTS0037974 |
| wikiData | Q104979354 |