(E)-1-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]pent-1-en-3-one
| Internal ID | 6c69f4ba-7bd7-4b4d-b109-5d751915827f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (E)-1-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]pent-1-en-3-one |
| SMILES (Canonical) | CCC(=O)C=CC1C(=CCC(C1(C)C)C)C |
| SMILES (Isomeric) | CCC(=O)/C=C/[C@@H]1C(=CC[C@@H](C1(C)C)C)C |
| InChI | InChI=1S/C15H24O/c1-6-13(16)9-10-14-11(2)7-8-12(3)15(14,4)5/h7,9-10,12,14H,6,8H2,1-5H3/b10-9+/t12-,14+/m0/s1 |
| InChI Key | JJCHHEFOILUZAW-JMRXXTBOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.15 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (E)-1-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]pent-1-en-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/e-1-1r5s-2566-tetramethylcyclohex-2-en-1-ylpent-1-en-3-one.jpg "2D Structure of (E)-1-[(1R,5S)-2,5,6,6-tetramethylcyclohex-2-en-1-yl]pent-1-en-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.9111 | 91.11% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5399 | 53.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9302 | 93.02% |
| OATP1B3 inhibitior | + | 0.9318 | 93.18% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7881 | 78.81% |
| P-glycoprotein inhibitior | - | 0.9220 | 92.20% |
| P-glycoprotein substrate | - | 0.8323 | 83.23% |
| CYP3A4 substrate | - | 0.5055 | 50.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8845 | 88.45% |
| CYP3A4 inhibition | - | 0.7321 | 73.21% |
| CYP2C9 inhibition | - | 0.8214 | 82.14% |
| CYP2C19 inhibition | - | 0.7305 | 73.05% |
| CYP2D6 inhibition | - | 0.9074 | 90.74% |
| CYP1A2 inhibition | - | 0.6385 | 63.85% |
| CYP2C8 inhibition | - | 0.8288 | 82.88% |
| CYP inhibitory promiscuity | + | 0.6188 | 61.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5500 | 55.00% |
| Carcinogenicity (trinary) | Non-required | 0.5358 | 53.58% |
| Eye corrosion | - | 0.7703 | 77.03% |
| Eye irritation | - | 0.9321 | 93.21% |
| Skin irritation | + | 0.8416 | 84.16% |
| Skin corrosion | - | 0.9374 | 93.74% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4179 | 41.79% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5483 | 54.83% |
| skin sensitisation | + | 0.9741 | 97.41% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8310 | 83.10% |
| Acute Oral Toxicity (c) | III | 0.7611 | 76.11% |
| Estrogen receptor binding | - | 0.7322 | 73.22% |
| Androgen receptor binding | - | 0.6980 | 69.80% |
| Thyroid receptor binding | - | 0.6198 | 61.98% |
| Glucocorticoid receptor binding | - | 0.7962 | 79.62% |
| Aromatase binding | - | 0.8330 | 83.30% |
| PPAR gamma | - | 0.6905 | 69.05% |
| Honey bee toxicity | - | 0.9218 | 92.18% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9547 | 95.47% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.64% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.40% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.69% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.65% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.38% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.01% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.66% | 98.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.32% | 86.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.19% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14489325 |
| LOTUS | LTS0098971 |
| wikiData | Q105129543 |