(S)-2,3-Dihydro-6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl-1H-inden-1-one
| Internal ID | 3deb54f7-04d9-461f-85f2-39ee5a541bc1 |
| Taxonomy | Benzenoids > Indanes > Indanones |
| IUPAC Name | (2S)-6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl-2,3-dihydroinden-1-one |
| SMILES (Canonical) | CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2)CO |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1CCO)C)C(=O)[C@@H](C2)CO |
| InChI | InChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)14(17)13(10)9(2)12(8)3-4-15/h5,11,15-16H,3-4,6-7H2,1-2H3/t11-/m0/s1 |
| InChI Key | LGXRGPOUGZXSEB-NSHDSACASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H18O3 |
| Molecular Weight | 234.29 g/mol |
| Exact Mass | 234.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.19 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 35964-50-2 |
| (S)-2,3-Dihydro-6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl-1H-inden-1-one |
| 40717-56-4 |
| (2S)-6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl-2,3-dihydroinden-1-one |
| 1H-Inden-1-one, 2,3-dihydro-6-(2-hydroxyethyl)-2-(hydroxymethyl)-5,7-dimethyl-, (S)- |
| SCHEMBL13242316 |
| DTXSID30189514 |
| AKOS040735002 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8073 | 80.73% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7893 | 78.93% |
| OATP2B1 inhibitior | - | 0.8509 | 85.09% |
| OATP1B1 inhibitior | + | 0.8881 | 88.81% |
| OATP1B3 inhibitior | + | 0.9603 | 96.03% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.7980 | 79.80% |
| P-glycoprotein inhibitior | - | 0.9483 | 94.83% |
| P-glycoprotein substrate | - | 0.8063 | 80.63% |
| CYP3A4 substrate | - | 0.5495 | 54.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8047 | 80.47% |
| CYP3A4 inhibition | - | 0.8828 | 88.28% |
| CYP2C9 inhibition | - | 0.8936 | 89.36% |
| CYP2C19 inhibition | - | 0.7859 | 78.59% |
| CYP2D6 inhibition | - | 0.9186 | 91.86% |
| CYP1A2 inhibition | + | 0.6821 | 68.21% |
| CYP2C8 inhibition | - | 0.9176 | 91.76% |
| CYP inhibitory promiscuity | - | 0.9226 | 92.26% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6731 | 67.31% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | + | 0.5839 | 58.39% |
| Skin irritation | - | 0.6706 | 67.06% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.5154 | 51.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6341 | 63.41% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5003 | 50.03% |
| skin sensitisation | - | 0.6542 | 65.42% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4622 | 46.22% |
| Acute Oral Toxicity (c) | III | 0.7124 | 71.24% |
| Estrogen receptor binding | - | 0.7320 | 73.20% |
| Androgen receptor binding | + | 0.6677 | 66.77% |
| Thyroid receptor binding | - | 0.5591 | 55.91% |
| Glucocorticoid receptor binding | - | 0.5428 | 54.28% |
| Aromatase binding | - | 0.8480 | 84.80% |
| PPAR gamma | - | 0.6478 | 64.78% |
| Honey bee toxicity | - | 0.9522 | 95.22% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.4246 | 42.46% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.74% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.43% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.93% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.16% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.00% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.55% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.92% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.41% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.34% | 90.71% |
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