3-[(2S)-butan-2-yl]-2-methyl-5-methylidenecyclopent-2-en-1-one
| Internal ID | 43413e12-8311-4d1c-864b-4b30f7be7e85 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | 3-[(2S)-butan-2-yl]-2-methyl-5-methylidenecyclopent-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H16O/c1-5-7(2)10-6-8(3)11(12)9(10)4/h7H,3,5-6H2,1-2,4H3/t7-/m0/s1 |
| InChI Key | AEDQRPWBADQTOV-ZETCQYMHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H16O |
| Molecular Weight | 164.24 g/mol |
| Exact Mass | 164.120115130 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.88 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 3-[(2S)-butan-2-yl]-2-methyl-5-methylidenecyclopent-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-2s-butan-2-yl-2-methyl-5-methylidenecyclopent-2-en-1-one.jpg "2D Structure of 3-[(2S)-butan-2-yl]-2-methyl-5-methylidenecyclopent-2-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.8982 | 89.82% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.4123 | 41.23% |
| OATP2B1 inhibitior | - | 0.8466 | 84.66% |
| OATP1B1 inhibitior | + | 0.9150 | 91.50% |
| OATP1B3 inhibitior | + | 0.9264 | 92.64% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8807 | 88.07% |
| P-glycoprotein inhibitior | - | 0.9417 | 94.17% |
| P-glycoprotein substrate | - | 0.9543 | 95.43% |
| CYP3A4 substrate | - | 0.6803 | 68.03% |
| CYP2C9 substrate | - | 0.7707 | 77.07% |
| CYP2D6 substrate | - | 0.8414 | 84.14% |
| CYP3A4 inhibition | - | 0.8952 | 89.52% |
| CYP2C9 inhibition | - | 0.8449 | 84.49% |
| CYP2C19 inhibition | - | 0.7420 | 74.20% |
| CYP2D6 inhibition | - | 0.8978 | 89.78% |
| CYP1A2 inhibition | - | 0.5906 | 59.06% |
| CYP2C8 inhibition | - | 0.9883 | 98.83% |
| CYP inhibitory promiscuity | - | 0.5789 | 57.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.4837 | 48.37% |
| Eye corrosion | - | 0.7819 | 78.19% |
| Eye irritation | + | 0.7254 | 72.54% |
| Skin irritation | + | 0.6791 | 67.91% |
| Skin corrosion | - | 0.8826 | 88.26% |
| Ames mutagenesis | - | 0.8364 | 83.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5743 | 57.43% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6649 | 66.49% |
| skin sensitisation | + | 0.8839 | 88.39% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6837 | 68.37% |
| Acute Oral Toxicity (c) | III | 0.5231 | 52.31% |
| Estrogen receptor binding | - | 0.8947 | 89.47% |
| Androgen receptor binding | - | 0.7110 | 71.10% |
| Thyroid receptor binding | - | 0.7928 | 79.28% |
| Glucocorticoid receptor binding | - | 0.9404 | 94.04% |
| Aromatase binding | - | 0.8772 | 87.72% |
| PPAR gamma | - | 0.8568 | 85.68% |
| Honey bee toxicity | - | 0.9229 | 92.29% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9928 | 99.28% |
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 | 95.91% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.00% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.07% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.33% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.96% | 90.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.64% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.47% | 90.17% |
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 | 163117030 |
| LOTUS | LTS0260732 |
| wikiData | Q104910026 |