3-hydroxy-6-(2-hydroxyethyl)-2,7-bis(hydroxymethyl)-2,5-dimethyl-3H-inden-1-one
| Internal ID | 2e9664ab-cd1b-4ea7-8abb-47c3c1868e11 |
| Taxonomy | Benzenoids > Indanes > Indanones |
| IUPAC Name | 3-hydroxy-6-(2-hydroxyethyl)-2,7-bis(hydroxymethyl)-2,5-dimethyl-3H-inden-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O5/c1-8-5-10-12(11(6-17)9(8)3-4-16)14(20)15(2,7-18)13(10)19/h5,13,16-19H,3-4,6-7H2,1-2H3 |
| InChI Key | BIYHEBJKAMOFKU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O5 |
| Molecular Weight | 280.32 g/mol |
| Exact Mass | 280.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.25 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9818 | 98.18% |
| Caco-2 | + | 0.7204 | 72.04% |
| Blood Brain Barrier | + | 0.6135 | 61.35% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7277 | 72.77% |
| OATP2B1 inhibitior | - | 0.8537 | 85.37% |
| OATP1B1 inhibitior | + | 0.8079 | 80.79% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7311 | 73.11% |
| BSEP inhibitior | - | 0.8454 | 84.54% |
| P-glycoprotein inhibitior | - | 0.9391 | 93.91% |
| P-glycoprotein substrate | - | 0.7766 | 77.66% |
| CYP3A4 substrate | + | 0.5627 | 56.27% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.7742 | 77.42% |
| CYP3A4 inhibition | - | 0.8307 | 83.07% |
| CYP2C9 inhibition | - | 0.8069 | 80.69% |
| CYP2C19 inhibition | - | 0.8703 | 87.03% |
| CYP2D6 inhibition | - | 0.9411 | 94.11% |
| CYP1A2 inhibition | - | 0.6384 | 63.84% |
| CYP2C8 inhibition | - | 0.7692 | 76.92% |
| CYP inhibitory promiscuity | - | 0.9363 | 93.63% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6877 | 68.77% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.6134 | 61.34% |
| Skin irritation | - | 0.6683 | 66.83% |
| Skin corrosion | - | 0.9657 | 96.57% |
| Ames mutagenesis | - | 0.5528 | 55.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6784 | 67.84% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5158 | 51.58% |
| skin sensitisation | - | 0.8679 | 86.79% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6558 | 65.58% |
| Acute Oral Toxicity (c) | III | 0.7055 | 70.55% |
| Estrogen receptor binding | + | 0.5373 | 53.73% |
| Androgen receptor binding | + | 0.5865 | 58.65% |
| Thyroid receptor binding | + | 0.6671 | 66.71% |
| Glucocorticoid receptor binding | + | 0.7581 | 75.81% |
| Aromatase binding | - | 0.7867 | 78.67% |
| PPAR gamma | - | 0.5523 | 55.23% |
| Honey bee toxicity | - | 0.8224 | 82.24% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9437 | 94.37% |
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 | 94.88% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.16% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.25% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.04% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.61% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.43% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.02% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.57% | 94.45% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.26% | 91.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.03% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.65% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.62% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.00% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75220851 |
| LOTUS | LTS0168614 |
| wikiData | Q104936883 |