2-(3,7-Dihydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl)ethyl acetate
| Internal ID | 52673046-3b57-4278-bcde-5d7141435dca |
| Taxonomy | Benzenoids > Indanes |
| IUPAC Name | 2-(3,7-dihydroxy-2,2,4,6-tetramethyl-1,3-dihydroinden-5-yl)ethyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O4/c1-9-12(6-7-21-11(3)18)10(2)15(19)13-8-17(4,5)16(20)14(9)13/h16,19-20H,6-8H2,1-5H3 |
| InChI Key | VIHHXDWCUWJCHV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H24O4 |
| Molecular Weight | 292.40 g/mol |
| Exact Mass | 292.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.73 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | + | 0.7789 | 77.89% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.9010 | 90.10% |
| OATP2B1 inhibitior | - | 0.8525 | 85.25% |
| OATP1B1 inhibitior | + | 0.8716 | 87.16% |
| OATP1B3 inhibitior | + | 0.8804 | 88.04% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6186 | 61.86% |
| P-glycoprotein inhibitior | - | 0.8431 | 84.31% |
| P-glycoprotein substrate | - | 0.7819 | 78.19% |
| CYP3A4 substrate | + | 0.6379 | 63.79% |
| CYP2C9 substrate | - | 0.5865 | 58.65% |
| CYP2D6 substrate | - | 0.7698 | 76.98% |
| CYP3A4 inhibition | - | 0.8636 | 86.36% |
| CYP2C9 inhibition | + | 0.5068 | 50.68% |
| CYP2C19 inhibition | - | 0.8821 | 88.21% |
| CYP2D6 inhibition | - | 0.9415 | 94.15% |
| CYP1A2 inhibition | + | 0.8565 | 85.65% |
| CYP2C8 inhibition | - | 0.6460 | 64.60% |
| CYP inhibitory promiscuity | - | 0.7530 | 75.30% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5324 | 53.24% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | + | 0.7831 | 78.31% |
| Skin irritation | - | 0.6790 | 67.90% |
| Skin corrosion | - | 0.9455 | 94.55% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.7216 | 72.16% |
| skin sensitisation | - | 0.8165 | 81.65% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6426 | 64.26% |
| Acute Oral Toxicity (c) | III | 0.7314 | 73.14% |
| Estrogen receptor binding | + | 0.6068 | 60.68% |
| Androgen receptor binding | + | 0.5580 | 55.80% |
| Thyroid receptor binding | - | 0.4878 | 48.78% |
| Glucocorticoid receptor binding | + | 0.5817 | 58.17% |
| Aromatase binding | - | 0.6960 | 69.60% |
| PPAR gamma | + | 0.6868 | 68.68% |
| Honey bee toxicity | - | 0.8221 | 82.21% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9874 | 98.74% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.71% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.42% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.19% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.15% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.04% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.70% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.25% | 89.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.42% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.12% | 94.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.90% | 96.95% |
| CHEMBL240 | Q12809 | HERG | 83.38% | 89.76% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.53% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.11% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.87% | 94.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.69% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.59% | 94.33% |
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 | 163031076 |
| LOTUS | LTS0031831 |
| wikiData | Q104199447 |