4,5-Dihydroxy-3-propylcyclopent-2-EN-1-one
| Internal ID | 55aebaef-e079-4786-9718-b57ae2f4d424 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Polyols > 1,2-diols |
| IUPAC Name | 4,5-dihydroxy-3-propylcyclopent-2-en-1-one |
| SMILES (Canonical) | CCCC1=CC(=O)C(C1O)O |
| SMILES (Isomeric) | CCCC1=CC(=O)C(C1O)O |
| InChI | InChI=1S/C8H12O3/c1-2-3-5-4-6(9)8(11)7(5)10/h4,7-8,10-11H,2-3H2,1H3 |
| InChI Key | LFRFNLMDZHTVHB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H12O3 |
| Molecular Weight | 156.18 g/mol |
| Exact Mass | 156.078644241 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 0.02 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 4,5-DIHYDROXY-3-PROPYLCYCLOPENT-2-EN-1-ONE |
| ACon1_001750 |
| CHEBI:191033 |
| AKOS040735752 |
| BS-1574 |
| NCGC00180180-01 |
| BRD-A13533632-001-01-6 |
| 149816-33-1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9773 | 97.73% |
| Caco-2 | - | 0.6035 | 60.35% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7532 | 75.32% |
| OATP2B1 inhibitior | - | 0.8506 | 85.06% |
| OATP1B1 inhibitior | + | 0.9044 | 90.44% |
| OATP1B3 inhibitior | + | 0.9644 | 96.44% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9644 | 96.44% |
| P-glycoprotein inhibitior | - | 0.9785 | 97.85% |
| P-glycoprotein substrate | - | 0.8920 | 89.20% |
| CYP3A4 substrate | - | 0.6805 | 68.05% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.8521 | 85.21% |
| CYP3A4 inhibition | - | 0.9254 | 92.54% |
| CYP2C9 inhibition | - | 0.6913 | 69.13% |
| CYP2C19 inhibition | - | 0.8068 | 80.68% |
| CYP2D6 inhibition | - | 0.7881 | 78.81% |
| CYP1A2 inhibition | - | 0.6684 | 66.84% |
| CYP2C8 inhibition | - | 0.9802 | 98.02% |
| CYP inhibitory promiscuity | - | 0.7104 | 71.04% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8523 | 85.23% |
| Carcinogenicity (trinary) | Non-required | 0.5243 | 52.43% |
| Eye corrosion | - | 0.9088 | 90.88% |
| Eye irritation | + | 0.6699 | 66.99% |
| Skin irritation | + | 0.4903 | 49.03% |
| Skin corrosion | - | 0.7237 | 72.37% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7051 | 70.51% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6704 | 67.04% |
| skin sensitisation | + | 0.4858 | 48.58% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.6063 | 60.63% |
| Acute Oral Toxicity (c) | III | 0.5956 | 59.56% |
| Estrogen receptor binding | - | 0.8667 | 86.67% |
| Androgen receptor binding | - | 0.7960 | 79.60% |
| Thyroid receptor binding | - | 0.7732 | 77.32% |
| Glucocorticoid receptor binding | - | 0.6663 | 66.63% |
| Aromatase binding | - | 0.9078 | 90.78% |
| PPAR gamma | - | 0.8337 | 83.37% |
| Honey bee toxicity | - | 0.9597 | 95.97% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5932 | 59.32% |
| Fish aquatic toxicity | + | 0.8647 | 86.47% |
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 | 96.39% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.29% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.72% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.06% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.18% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.97% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.62% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.02% | 98.59% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23902334 |
| LOTUS | LTS0007863 |
| wikiData | Q104170899 |