(S)-2,3-Dihydro-2-(hydroxymethyl)-6-(2-methoxyethyl)-2,5,7-trimethyl-1H-inden-1-one
| Internal ID | 3d653a25-5299-4ed4-817d-9c8a130032cb |
| Taxonomy | Benzenoids > Indanes > Indanones |
| IUPAC Name | (2S)-2-(hydroxymethyl)-6-(2-methoxyethyl)-2,5,7-trimethyl-3H-inden-1-one |
| SMILES (Canonical) | CC1=CC2=C(C(=C1CCOC)C)C(=O)C(C2)(C)CO |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1CCOC)C)C(=O)[C@](C2)(C)CO |
| InChI | InChI=1S/C16H22O3/c1-10-7-12-8-16(3,9-17)15(18)14(12)11(2)13(10)5-6-19-4/h7,17H,5-6,8-9H2,1-4H3/t16-/m0/s1 |
| InChI Key | IUNGVJZJUWPALI-INIZCTEOSA-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 | 2.80 |
| Atomic LogP (AlogP) | 2.23 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| (S)-2,3-Dihydro-2-(hydroxymethyl)-6-(2-methoxyethyl)-2,5,7-trimethyl-1H-inden-1-one |
| 56670-45-2 |
| 1H-Inden-1-one, 2,3-dihydro-2-(hydroxymethyl)-6-(2-methoxyethyl)-2,5,7-trimethyl-, (S)- |
| C17H23FO3 |
| DTXSID30972120 |
| C17-H23-F-O3 |
| 2-(Hydroxymethyl)-6-(2-methoxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.8379 | 83.79% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7134 | 71.34% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8856 | 88.56% |
| OATP1B3 inhibitior | + | 0.9314 | 93.14% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6020 | 60.20% |
| P-glycoprotein inhibitior | - | 0.9167 | 91.67% |
| P-glycoprotein substrate | - | 0.8163 | 81.63% |
| CYP3A4 substrate | + | 0.5687 | 56.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7917 | 79.17% |
| CYP3A4 inhibition | - | 0.8741 | 87.41% |
| CYP2C9 inhibition | - | 0.7276 | 72.76% |
| CYP2C19 inhibition | - | 0.7667 | 76.67% |
| CYP2D6 inhibition | - | 0.9512 | 95.12% |
| CYP1A2 inhibition | - | 0.5638 | 56.38% |
| CYP2C8 inhibition | - | 0.8170 | 81.70% |
| CYP inhibitory promiscuity | - | 0.9651 | 96.51% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8420 | 84.20% |
| Carcinogenicity (trinary) | Non-required | 0.5461 | 54.61% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | + | 0.8461 | 84.61% |
| Skin irritation | - | 0.7843 | 78.43% |
| Skin corrosion | - | 0.9658 | 96.58% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6902 | 69.02% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5073 | 50.73% |
| skin sensitisation | - | 0.7621 | 76.21% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5770 | 57.70% |
| Acute Oral Toxicity (c) | III | 0.6373 | 63.73% |
| Estrogen receptor binding | - | 0.5625 | 56.25% |
| Androgen receptor binding | + | 0.5938 | 59.38% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5412 | 54.12% |
| Aromatase binding | - | 0.6908 | 69.08% |
| PPAR gamma | - | 0.5467 | 54.67% |
| Honey bee toxicity | - | 0.8836 | 88.36% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.3938 | 39.38% |
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 | 97.43% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.67% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.34% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.95% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.92% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.56% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.48% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.03% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.44% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.00% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.86% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.84% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.13% | 94.00% |
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