2-Methyl-5-(1-oxopropan-2-yl)cyclopent-2-ene-1-carbaldehyde
| Internal ID | a9c3218e-dee4-4612-a677-85a45c3b79a9 |
| Taxonomy | Organic oxygen compounds > Organic oxides |
| IUPAC Name | 2-methyl-5-(1-oxopropan-2-yl)cyclopent-2-ene-1-carbaldehyde |
| SMILES (Canonical) | CC1=CCC(C1C=O)C(C)C=O |
| SMILES (Isomeric) | CC1=CCC(C1C=O)C(C)C=O |
| InChI | InChI=1S/C10H14O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h3,5-6,8-10H,4H2,1-2H3 |
| InChI Key | SSICLPRUDVLZGR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H14O2 |
| Molecular Weight | 166.22 g/mol |
| Exact Mass | 166.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.60 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.6741 | 67.41% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5000 | 50.00% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.9412 | 94.12% |
| OATP1B3 inhibitior | + | 0.9442 | 94.42% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9136 | 91.36% |
| P-glycoprotein inhibitior | - | 0.9723 | 97.23% |
| P-glycoprotein substrate | - | 0.9053 | 90.53% |
| CYP3A4 substrate | - | 0.6073 | 60.73% |
| CYP2C9 substrate | - | 0.5888 | 58.88% |
| CYP2D6 substrate | - | 0.7942 | 79.42% |
| CYP3A4 inhibition | - | 0.9694 | 96.94% |
| CYP2C9 inhibition | - | 0.8899 | 88.99% |
| CYP2C19 inhibition | - | 0.8449 | 84.49% |
| CYP2D6 inhibition | - | 0.9111 | 91.11% |
| CYP1A2 inhibition | - | 0.8359 | 83.59% |
| CYP2C8 inhibition | - | 0.9917 | 99.17% |
| CYP inhibitory promiscuity | - | 0.7931 | 79.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5917 | 59.17% |
| Carcinogenicity (trinary) | Non-required | 0.6045 | 60.45% |
| Eye corrosion | + | 0.7185 | 71.85% |
| Eye irritation | + | 0.7014 | 70.14% |
| Skin irritation | + | 0.8487 | 84.87% |
| Skin corrosion | + | 0.7364 | 73.64% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5247 | 52.47% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | + | 0.9303 | 93.03% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6940 | 69.40% |
| Acute Oral Toxicity (c) | III | 0.7251 | 72.51% |
| Estrogen receptor binding | - | 0.8355 | 83.55% |
| Androgen receptor binding | - | 0.7723 | 77.23% |
| Thyroid receptor binding | - | 0.8743 | 87.43% |
| Glucocorticoid receptor binding | - | 0.8934 | 89.34% |
| Aromatase binding | - | 0.8621 | 86.21% |
| PPAR gamma | - | 0.8549 | 85.49% |
| Honey bee toxicity | - | 0.9100 | 91.00% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9489 | 94.89% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.72% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.87% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.46% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.49% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.19% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.38% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.59% | 96.47% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.57% | 96.43% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.39% | 94.80% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 101410502 |
| LOTUS | LTS0036080 |
| wikiData | Q105259690 |