(2S)-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one
| Internal ID | f22da650-bf1b-4800-8aa0-6824a9fd3544 |
| Taxonomy | Benzenoids > Indanes > Indanones |
| IUPAC Name | (2S)-6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one |
| SMILES (Canonical) | CC1CC2=C(C1=O)C(=C(C(=C2)C)CCO)C |
| SMILES (Isomeric) | C[C@H]1CC2=C(C1=O)C(=C(C(=C2)C)CCO)C |
| InChI | InChI=1S/C14H18O2/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9,15H,4-5,7H2,1-3H3/t9-/m0/s1 |
| InChI Key | SJNCSXMTBXDZQA-VIFPVBQESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H18O2 |
| Molecular Weight | 218.29 g/mol |
| Exact Mass | 218.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.21 |
| H-Bond Acceptor | 2 |
| 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 | + | 0.9236 | 92.36% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6080 | 60.80% |
| OATP2B1 inhibitior | - | 0.8522 | 85.22% |
| OATP1B1 inhibitior | + | 0.9002 | 90.02% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8227 | 82.27% |
| P-glycoprotein inhibitior | - | 0.9393 | 93.93% |
| P-glycoprotein substrate | - | 0.7837 | 78.37% |
| CYP3A4 substrate | - | 0.5568 | 55.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8047 | 80.47% |
| CYP3A4 inhibition | - | 0.9122 | 91.22% |
| CYP2C9 inhibition | - | 0.9003 | 90.03% |
| CYP2C19 inhibition | - | 0.8475 | 84.75% |
| CYP2D6 inhibition | - | 0.9173 | 91.73% |
| CYP1A2 inhibition | + | 0.8163 | 81.63% |
| CYP2C8 inhibition | - | 0.9514 | 95.14% |
| CYP inhibitory promiscuity | - | 0.9317 | 93.17% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.7059 | 70.59% |
| Eye corrosion | - | 0.9713 | 97.13% |
| Eye irritation | + | 0.8233 | 82.33% |
| Skin irritation | + | 0.5066 | 50.66% |
| Skin corrosion | - | 0.9250 | 92.50% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6600 | 66.00% |
| Micronuclear | - | 0.9241 | 92.41% |
| Hepatotoxicity | + | 0.5317 | 53.17% |
| skin sensitisation | + | 0.6488 | 64.88% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8189 | 81.89% |
| Acute Oral Toxicity (c) | III | 0.7504 | 75.04% |
| Estrogen receptor binding | - | 0.8170 | 81.70% |
| Androgen receptor binding | - | 0.4859 | 48.59% |
| Thyroid receptor binding | - | 0.6103 | 61.03% |
| Glucocorticoid receptor binding | - | 0.6511 | 65.11% |
| Aromatase binding | - | 0.8762 | 87.62% |
| PPAR gamma | - | 0.7425 | 74.25% |
| Honey bee toxicity | - | 0.9540 | 95.40% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.6745 | 67.45% |
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 | 94.83% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.41% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.92% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.61% | 86.33% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.09% | 86.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.69% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.23% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.58% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.02% | 90.71% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.03% | 95.62% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.00% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.34% | 94.00% |
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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| PubChem | 12314748 |
| NPASS | NPC276223 |
| LOTUS | LTS0209873 |
| wikiData | Q105254434 |