3-hydroxytrichodenone C
| Internal ID | 0d41af96-455d-4f59-9bce-8d54141cdd7c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha-haloketones > Alpha-chloroketones |
| IUPAC Name | (4S)-2-chloro-4-hydroxy-3-[(1R)-1-hydroxyethyl]cyclopent-2-en-1-one |
| SMILES (Canonical) | CC(C1=C(C(=O)CC1O)Cl)O |
| SMILES (Isomeric) | C[C@H](C1=C(C(=O)C[C@@H]1O)Cl)O |
| InChI | InChI=1S/C7H9ClO3/c1-3(9)6-4(10)2-5(11)7(6)8/h3-4,9-10H,2H2,1H3/t3-,4+/m1/s1 |
| InChI Key | WYSSYCHKVAYMNP-DMTCNVIQSA-N |
| Popularity | 0 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 | -0.10 |
| Atomic LogP (AlogP) | 0.19 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (4S)-2-chloro-4-hydroxy-3-[(1R)-1-hydroxyethyl]cyclopent-2-en-1-one |
| (4S)-2-chloro-4-hydroxy-3-((1R)-1-hydroxyethyl)cyclopent-2-en-1-one |
| RefChem:94414 |
| CHEBI:214000 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9798 | 97.98% |
| Caco-2 | - | 0.6691 | 66.91% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7104 | 71.04% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.9603 | 96.03% |
| OATP1B3 inhibitior | + | 0.9547 | 95.47% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8838 | 88.38% |
| BSEP inhibitior | - | 0.9267 | 92.67% |
| P-glycoprotein inhibitior | - | 0.9647 | 96.47% |
| P-glycoprotein substrate | - | 0.9439 | 94.39% |
| CYP3A4 substrate | - | 0.6105 | 61.05% |
| CYP2C9 substrate | - | 0.7880 | 78.80% |
| CYP2D6 substrate | - | 0.8359 | 83.59% |
| CYP3A4 inhibition | - | 0.7588 | 75.88% |
| CYP2C9 inhibition | - | 0.6352 | 63.52% |
| CYP2C19 inhibition | - | 0.6414 | 64.14% |
| CYP2D6 inhibition | - | 0.8716 | 87.16% |
| CYP1A2 inhibition | - | 0.7784 | 77.84% |
| CYP2C8 inhibition | - | 0.9930 | 99.30% |
| CYP inhibitory promiscuity | - | 0.6208 | 62.08% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7541 | 75.41% |
| Carcinogenicity (trinary) | Non-required | 0.4542 | 45.42% |
| Eye corrosion | - | 0.9405 | 94.05% |
| Eye irritation | + | 0.8436 | 84.36% |
| Skin irritation | - | 0.5118 | 51.18% |
| Skin corrosion | - | 0.6389 | 63.89% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7508 | 75.08% |
| Micronuclear | - | 0.5619 | 56.19% |
| Hepatotoxicity | + | 0.6678 | 66.78% |
| skin sensitisation | + | 0.4766 | 47.66% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.6403 | 64.03% |
| Acute Oral Toxicity (c) | III | 0.6872 | 68.72% |
| Estrogen receptor binding | - | 0.7260 | 72.60% |
| Androgen receptor binding | - | 0.9025 | 90.25% |
| Thyroid receptor binding | - | 0.6975 | 69.75% |
| Glucocorticoid receptor binding | - | 0.7691 | 76.91% |
| Aromatase binding | - | 0.8792 | 87.92% |
| PPAR gamma | + | 0.5593 | 55.93% |
| Honey bee toxicity | - | 0.8339 | 83.39% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7605 | 76.05% |
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 | 92.76% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.66% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.38% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.09% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.98% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.16% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.87% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.34% | 98.03% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.05% | 89.34% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.68% | 96.61% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590701 |
| LOTUS | LTS0197591 |
| wikiData | Q105322529 |