Trichodenone A
| Internal ID | 9b7bb753-a5ac-4e39-9494-de0c2a3d509e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 4-ethenyl-4-hydroxycyclopent-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H8O2/c1-2-7(9)4-3-6(8)5-7/h2-4,9H,1,5H2 |
| InChI Key | LAIIYRQVJVODPJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C7H8O2 |
| Molecular Weight | 124.14 g/mol |
| Exact Mass | 124.052429494 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.43 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 4-ethenyl-4-hydroxycyclopent-2-en-1-one |
| Trichodenone-a |
| RefChem:191110 |
| 203243-21-4 |
| SCHEMBL17241388 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.8986 | 89.86% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.6093 | 60.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9664 | 96.64% |
| OATP1B3 inhibitior | + | 0.9634 | 96.34% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9073 | 90.73% |
| P-glycoprotein inhibitior | - | 0.9829 | 98.29% |
| P-glycoprotein substrate | - | 0.9869 | 98.69% |
| CYP3A4 substrate | - | 0.6089 | 60.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8306 | 83.06% |
| CYP3A4 inhibition | - | 0.8709 | 87.09% |
| CYP2C9 inhibition | - | 0.9534 | 95.34% |
| CYP2C19 inhibition | - | 0.7819 | 78.19% |
| CYP2D6 inhibition | - | 0.9478 | 94.78% |
| CYP1A2 inhibition | - | 0.8788 | 87.88% |
| CYP2C8 inhibition | - | 0.9869 | 98.69% |
| CYP inhibitory promiscuity | - | 0.9703 | 97.03% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7028 | 70.28% |
| Carcinogenicity (trinary) | Non-required | 0.5688 | 56.88% |
| Eye corrosion | + | 0.7337 | 73.37% |
| Eye irritation | + | 0.9964 | 99.64% |
| Skin irritation | + | 0.7763 | 77.63% |
| Skin corrosion | - | 0.5424 | 54.24% |
| Ames mutagenesis | - | 0.6870 | 68.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8347 | 83.47% |
| Micronuclear | - | 0.6641 | 66.41% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | + | 0.7727 | 77.27% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6974 | 69.74% |
| Acute Oral Toxicity (c) | III | 0.7063 | 70.63% |
| Estrogen receptor binding | - | 0.9465 | 94.65% |
| Androgen receptor binding | - | 0.8286 | 82.86% |
| Thyroid receptor binding | - | 0.8212 | 82.12% |
| Glucocorticoid receptor binding | - | 0.8511 | 85.11% |
| Aromatase binding | - | 0.8811 | 88.11% |
| PPAR gamma | - | 0.8654 | 86.54% |
| Honey bee toxicity | - | 0.8703 | 87.03% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.7541 | 75.41% |
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 | 92.82% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.81% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.69% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10396841 |
| LOTUS | LTS0067461 |
| wikiData | Q77376477 |