1-[(5S)-2-acetyl-5-hydroxycyclopenten-1-yl]propan-1-one
| Internal ID | 1c4a0a81-9a4d-4b1c-9f6b-69b7f8976386 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | 1-[(5S)-2-acetyl-5-hydroxycyclopenten-1-yl]propan-1-one |
| SMILES (Canonical) | CCC(=O)C1=C(CCC1O)C(=O)C |
| SMILES (Isomeric) | CCC(=O)C1=C(CC[C@@H]1O)C(=O)C |
| InChI | InChI=1S/C10H14O3/c1-3-8(12)10-7(6(2)11)4-5-9(10)13/h9,13H,3-5H2,1-2H3/t9-/m0/s1 |
| InChI Key | XQXKJSBKORUUAZ-VIFPVBQESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H14O3 |
| Molecular Weight | 182.22 g/mol |
| Exact Mass | 182.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.01 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEBI:203658 |
| 1-(2-acetyl-5-hydroxycyclopenten-1-yl)propan-1-one |
![2D Structure of 1-[(5S)-2-acetyl-5-hydroxycyclopenten-1-yl]propan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/1-5s-2-acetyl-5-hydroxycyclopenten-1-ylpropan-1-one.jpg "2D Structure of 1-[(5S)-2-acetyl-5-hydroxycyclopenten-1-yl]propan-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.6183 | 61.83% |
| Blood Brain Barrier | + | 0.5855 | 58.55% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8001 | 80.01% |
| OATP2B1 inhibitior | - | 0.8407 | 84.07% |
| OATP1B1 inhibitior | + | 0.9599 | 95.99% |
| OATP1B3 inhibitior | + | 0.9647 | 96.47% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6570 | 65.70% |
| BSEP inhibitior | - | 0.9276 | 92.76% |
| P-glycoprotein inhibitior | - | 0.9477 | 94.77% |
| P-glycoprotein substrate | - | 0.8564 | 85.64% |
| CYP3A4 substrate | - | 0.6173 | 61.73% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.8454 | 84.54% |
| CYP3A4 inhibition | - | 0.8969 | 89.69% |
| CYP2C9 inhibition | - | 0.8873 | 88.73% |
| CYP2C19 inhibition | - | 0.8503 | 85.03% |
| CYP2D6 inhibition | - | 0.8581 | 85.81% |
| CYP1A2 inhibition | - | 0.9141 | 91.41% |
| CYP2C8 inhibition | - | 0.9576 | 95.76% |
| CYP inhibitory promiscuity | - | 0.8914 | 89.14% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6402 | 64.02% |
| Eye corrosion | - | 0.9664 | 96.64% |
| Eye irritation | + | 0.8450 | 84.50% |
| Skin irritation | + | 0.5288 | 52.88% |
| Skin corrosion | - | 0.8214 | 82.14% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4792 | 47.92% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5086 | 50.86% |
| skin sensitisation | - | 0.6061 | 60.61% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6554 | 65.54% |
| Acute Oral Toxicity (c) | III | 0.5840 | 58.40% |
| Estrogen receptor binding | - | 0.9275 | 92.75% |
| Androgen receptor binding | - | 0.6491 | 64.91% |
| Thyroid receptor binding | - | 0.7511 | 75.11% |
| Glucocorticoid receptor binding | - | 0.7932 | 79.32% |
| Aromatase binding | - | 0.9494 | 94.94% |
| PPAR gamma | - | 0.7534 | 75.34% |
| Honey bee toxicity | - | 0.9797 | 97.97% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9021 | 90.21% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.97% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.10% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.72% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.58% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.96% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.20% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.94% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163082486 |
| LOTUS | LTS0003707 |
| wikiData | Q105340164 |