4-Isopropyl-6-methoxy-2,2,7-trimethylindan-1-one
| Internal ID | b849cf78-77f0-47d4-a6a1-6343b764da0d |
| Taxonomy | Benzenoids > Indanes > Indanones |
| IUPAC Name | 6-methoxy-2,2,7-trimethyl-4-propan-2-yl-3H-inden-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22O2/c1-9(2)11-7-13(18-6)10(3)14-12(11)8-16(4,5)15(14)17/h7,9H,8H2,1-6H3 |
| InChI Key | NOCWBZZHYPKCKG-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H22O2 |
| Molecular Weight | 246.34 g/mol |
| Exact Mass | 246.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.89 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| InChI=1/C16H22O2/c1-9(2)11-7-13(18-6)10(3)14-12(11)8-16(4,5)15(14)17/h7,9H,8H2,1-6H |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8808 | 88.08% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7302 | 73.02% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9218 | 92.18% |
| OATP1B3 inhibitior | + | 0.9724 | 97.24% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7309 | 73.09% |
| P-glycoprotein inhibitior | - | 0.9271 | 92.71% |
| P-glycoprotein substrate | - | 0.8340 | 83.40% |
| CYP3A4 substrate | + | 0.5487 | 54.87% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7352 | 73.52% |
| CYP3A4 inhibition | - | 0.6899 | 68.99% |
| CYP2C9 inhibition | - | 0.6879 | 68.79% |
| CYP2C19 inhibition | - | 0.7112 | 71.12% |
| CYP2D6 inhibition | - | 0.8869 | 88.69% |
| CYP1A2 inhibition | + | 0.8590 | 85.90% |
| CYP2C8 inhibition | - | 0.8845 | 88.45% |
| CYP inhibitory promiscuity | - | 0.7074 | 70.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7933 | 79.33% |
| Carcinogenicity (trinary) | Warning | 0.4606 | 46.06% |
| Eye corrosion | - | 0.8496 | 84.96% |
| Eye irritation | + | 0.8714 | 87.14% |
| Skin irritation | - | 0.6098 | 60.98% |
| Skin corrosion | - | 0.9372 | 93.72% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4128 | 41.28% |
| Micronuclear | - | 0.8041 | 80.41% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | + | 0.4932 | 49.32% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6404 | 64.04% |
| Acute Oral Toxicity (c) | III | 0.5999 | 59.99% |
| Estrogen receptor binding | - | 0.6286 | 62.86% |
| Androgen receptor binding | - | 0.6512 | 65.12% |
| Thyroid receptor binding | + | 0.5506 | 55.06% |
| Glucocorticoid receptor binding | - | 0.8082 | 80.82% |
| Aromatase binding | - | 0.8320 | 83.20% |
| PPAR gamma | - | 0.7984 | 79.84% |
| Honey bee toxicity | - | 0.6872 | 68.72% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9614 | 96.14% |
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 | 96.03% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.02% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.26% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.22% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.35% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.19% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.73% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.37% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.54% | 93.99% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.88% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.86% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.86% | 90.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.48% | 82.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.20% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.82% | 90.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.41% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.53% | 97.14% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.24% | 85.30% |
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 | 640550 |
| LOTUS | LTS0199846 |
| wikiData | Q105182483 |