6-chloro-5-hydroxy-2-(hydroxymethyl)-4-(3-hydroxyprop-1-en-2-yl)-2,7-dimethyl-3H-inden-1-one
| Internal ID | 31de4443-a3e7-4062-bddd-564fdb9342ac |
| Taxonomy | Benzenoids > Indanes > Indanones |
| IUPAC Name | 6-chloro-5-hydroxy-2-(hydroxymethyl)-4-(3-hydroxyprop-1-en-2-yl)-2,7-dimethyl-3H-inden-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H17ClO4/c1-7(5-17)10-9-4-15(3,6-18)14(20)11(9)8(2)12(16)13(10)19/h17-19H,1,4-6H2,2-3H3 |
| InChI Key | LBOLUTRJOKPUEV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H17ClO4 |
| Molecular Weight | 296.74 g/mol |
| Exact Mass | 296.0815367 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | + | 0.6688 | 66.88% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7433 | 74.33% |
| OATP2B1 inhibitior | - | 0.8534 | 85.34% |
| OATP1B1 inhibitior | + | 0.8227 | 82.27% |
| OATP1B3 inhibitior | + | 0.9163 | 91.63% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7286 | 72.86% |
| P-glycoprotein inhibitior | - | 0.8966 | 89.66% |
| P-glycoprotein substrate | - | 0.8647 | 86.47% |
| CYP3A4 substrate | + | 0.6418 | 64.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8124 | 81.24% |
| CYP3A4 inhibition | - | 0.7330 | 73.30% |
| CYP2C9 inhibition | - | 0.5901 | 59.01% |
| CYP2C19 inhibition | - | 0.5925 | 59.25% |
| CYP2D6 inhibition | - | 0.8668 | 86.68% |
| CYP1A2 inhibition | + | 0.5332 | 53.32% |
| CYP2C8 inhibition | - | 0.6720 | 67.20% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7118 | 71.18% |
| Carcinogenicity (trinary) | Non-required | 0.5946 | 59.46% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | + | 0.8641 | 86.41% |
| Skin irritation | - | 0.7050 | 70.50% |
| Skin corrosion | - | 0.9168 | 91.68% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6989 | 69.89% |
| Micronuclear | - | 0.7341 | 73.41% |
| Hepatotoxicity | + | 0.5902 | 59.02% |
| skin sensitisation | - | 0.6869 | 68.69% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6707 | 67.07% |
| Acute Oral Toxicity (c) | III | 0.6016 | 60.16% |
| Estrogen receptor binding | + | 0.6651 | 66.51% |
| Androgen receptor binding | - | 0.5668 | 56.68% |
| Thyroid receptor binding | + | 0.6067 | 60.67% |
| Glucocorticoid receptor binding | + | 0.8094 | 80.94% |
| Aromatase binding | + | 0.5325 | 53.25% |
| PPAR gamma | + | 0.5551 | 55.51% |
| Honey bee toxicity | - | 0.9333 | 93.33% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.53% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.00% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.39% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.83% | 96.21% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.51% | 90.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.41% | 95.56% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 83.29% | 95.34% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.94% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162822539 |
| LOTUS | LTS0234732 |
| wikiData | Q104170792 |