Hypocnone A
| Internal ID | 0562b360-030b-4263-9091-02e573b742b9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha-haloketones > Alpha-chloroketones |
| IUPAC Name | (4S,5S)-5-chloro-4-hydroxy-3-(1-hydroxyethyl)cyclopent-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H9ClO3/c1-3(9)4-2-5(10)6(8)7(4)11/h2-3,6-7,9,11H,1H3/t3?,6-,7+/m1/s1 |
| InChI Key | SVIWGJLBRISERR-YRSLTGHTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C7H9ClO3 |
| Molecular Weight | 176.60 g/mol |
| Exact Mass | 176.0240218 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.16 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9887 | 98.87% |
| Caco-2 | - | 0.7399 | 73.99% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7742 | 77.42% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.9090 | 90.90% |
| OATP1B3 inhibitior | + | 0.9570 | 95.70% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9588 | 95.88% |
| BSEP inhibitior | - | 0.9623 | 96.23% |
| P-glycoprotein inhibitior | - | 0.9707 | 97.07% |
| P-glycoprotein substrate | - | 0.9424 | 94.24% |
| CYP3A4 substrate | - | 0.6368 | 63.68% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| CYP3A4 inhibition | - | 0.8073 | 80.73% |
| CYP2C9 inhibition | + | 0.5212 | 52.12% |
| CYP2C19 inhibition | - | 0.5102 | 51.02% |
| CYP2D6 inhibition | - | 0.8427 | 84.27% |
| CYP1A2 inhibition | - | 0.6656 | 66.56% |
| CYP2C8 inhibition | - | 0.9872 | 98.72% |
| CYP inhibitory promiscuity | - | 0.5105 | 51.05% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7164 | 71.64% |
| Carcinogenicity (trinary) | Non-required | 0.4057 | 40.57% |
| Eye corrosion | - | 0.8100 | 81.00% |
| Eye irritation | - | 0.7356 | 73.56% |
| Skin irritation | + | 0.6159 | 61.59% |
| Skin corrosion | + | 0.5615 | 56.15% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8920 | 89.20% |
| Micronuclear | + | 0.5081 | 50.81% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | + | 0.6099 | 60.99% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5994 | 59.94% |
| Acute Oral Toxicity (c) | III | 0.6742 | 67.42% |
| Estrogen receptor binding | - | 0.7521 | 75.21% |
| Androgen receptor binding | - | 0.7515 | 75.15% |
| Thyroid receptor binding | - | 0.6399 | 63.99% |
| Glucocorticoid receptor binding | - | 0.7817 | 78.17% |
| Aromatase binding | - | 0.8483 | 84.83% |
| PPAR gamma | - | 0.6920 | 69.20% |
| Honey bee toxicity | - | 0.7772 | 77.72% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8948 | 89.48% |
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 | 94.48% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.19% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.91% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.26% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.71% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.66% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.14% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.65% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146684056 |
| LOTUS | LTS0218568 |
| wikiData | Q105262073 |