3-hydroxy-6-methoxy-2,2,7-trimethyl-4-propan-2-yl-3H-inden-1-one
| Internal ID | fd85ffe3-09e8-409d-9a87-d230fbc205cb |
| Taxonomy | Benzenoids > Indanes > Indanones |
| IUPAC Name | 3-hydroxy-6-methoxy-2,2,7-trimethyl-4-propan-2-yl-3H-inden-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22O3/c1-8(2)10-7-11(19-6)9(3)12-13(10)15(18)16(4,5)14(12)17/h7-8,15,18H,1-6H3 |
| InChI Key | JZEWYUNZPHTUFX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H22O3 |
| Molecular Weight | 262.34 g/mol |
| Exact Mass | 262.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6750 | 67.50% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8503 | 85.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9028 | 90.28% |
| OATP1B3 inhibitior | + | 0.9768 | 97.68% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8812 | 88.12% |
| P-glycoprotein inhibitior | - | 0.8854 | 88.54% |
| P-glycoprotein substrate | - | 0.8643 | 86.43% |
| CYP3A4 substrate | + | 0.5548 | 55.48% |
| CYP2C9 substrate | - | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.7587 | 75.87% |
| CYP3A4 inhibition | - | 0.8159 | 81.59% |
| CYP2C9 inhibition | - | 0.7976 | 79.76% |
| CYP2C19 inhibition | - | 0.6538 | 65.38% |
| CYP2D6 inhibition | - | 0.9131 | 91.31% |
| CYP1A2 inhibition | + | 0.7549 | 75.49% |
| CYP2C8 inhibition | - | 0.8222 | 82.22% |
| CYP inhibitory promiscuity | - | 0.7962 | 79.62% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7833 | 78.33% |
| Carcinogenicity (trinary) | Non-required | 0.5136 | 51.36% |
| Eye corrosion | - | 0.8312 | 83.12% |
| Eye irritation | + | 0.6289 | 62.89% |
| Skin irritation | + | 0.5600 | 56.00% |
| Skin corrosion | - | 0.9323 | 93.23% |
| Ames mutagenesis | - | 0.5628 | 56.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3847 | 38.47% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8012 | 80.12% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6504 | 65.04% |
| Acute Oral Toxicity (c) | III | 0.6199 | 61.99% |
| Estrogen receptor binding | + | 0.6271 | 62.71% |
| Androgen receptor binding | - | 0.6353 | 63.53% |
| Thyroid receptor binding | + | 0.6463 | 64.63% |
| Glucocorticoid receptor binding | - | 0.6691 | 66.91% |
| Aromatase binding | - | 0.7799 | 77.99% |
| PPAR gamma | - | 0.6446 | 64.46% |
| Honey bee toxicity | - | 0.7421 | 74.21% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9182 | 91.82% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.71% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.22% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.88% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.51% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.50% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.46% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.29% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.45% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.10% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.99% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.83% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.91% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.09% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11780313 |
| LOTUS | LTS0229999 |
| wikiData | Q105137365 |