2,4-dihydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
| Internal ID | 8eef3785-fcbf-4941-9529-fe974e024397 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | 2,4-dihydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O3/c1-2-3-6-9-7(4-5-8(9)12)11(14)10(6)13/h2,6,8,10,12-13H,1,3-5H2 |
| InChI Key | WRTJJSJPZOTENC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H14O3 |
| Molecular Weight | 194.23 g/mol |
| Exact Mass | 194.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.57 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9898 | 98.98% |
| Caco-2 | - | 0.9041 | 90.41% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7372 | 73.72% |
| OATP2B1 inhibitior | - | 0.8489 | 84.89% |
| OATP1B1 inhibitior | + | 0.9509 | 95.09% |
| OATP1B3 inhibitior | + | 0.9562 | 95.62% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6820 | 68.20% |
| BSEP inhibitior | - | 0.9187 | 91.87% |
| P-glycoprotein inhibitior | - | 0.9819 | 98.19% |
| P-glycoprotein substrate | - | 0.9586 | 95.86% |
| CYP3A4 substrate | - | 0.5624 | 56.24% |
| CYP2C9 substrate | - | 0.7829 | 78.29% |
| CYP2D6 substrate | - | 0.8285 | 82.85% |
| CYP3A4 inhibition | - | 0.8988 | 89.88% |
| CYP2C9 inhibition | - | 0.8544 | 85.44% |
| CYP2C19 inhibition | - | 0.8596 | 85.96% |
| CYP2D6 inhibition | - | 0.8932 | 89.32% |
| CYP1A2 inhibition | - | 0.7813 | 78.13% |
| CYP2C8 inhibition | - | 0.9516 | 95.16% |
| CYP inhibitory promiscuity | - | 0.8683 | 86.83% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5959 | 59.59% |
| Eye corrosion | - | 0.9379 | 93.79% |
| Eye irritation | + | 0.6098 | 60.98% |
| Skin irritation | - | 0.6251 | 62.51% |
| Skin corrosion | - | 0.8930 | 89.30% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6684 | 66.84% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6158 | 61.58% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5824 | 58.24% |
| Acute Oral Toxicity (c) | III | 0.5095 | 50.95% |
| Estrogen receptor binding | - | 0.8253 | 82.53% |
| Androgen receptor binding | - | 0.7087 | 70.87% |
| Thyroid receptor binding | - | 0.6984 | 69.84% |
| Glucocorticoid receptor binding | - | 0.4787 | 47.87% |
| Aromatase binding | - | 0.7586 | 75.86% |
| PPAR gamma | - | 0.5696 | 56.96% |
| Honey bee toxicity | - | 0.8262 | 82.62% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.7458 | 74.58% |
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 | 87.27% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.94% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.78% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.49% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.40% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.76% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85230434 |
| LOTUS | LTS0079306 |
| wikiData | Q104200564 |