beta-(Z)-Elemenone
| Internal ID | b5a080dd-ba59-4f5d-8ac5-0018dc1079c7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (4R,5S)-5-ethenyl-5-methyl-2-propan-2-ylidene-4-prop-1-en-2-ylcyclohexan-1-one |
| SMILES (Canonical) | CC(=C1CC(C(CC1=O)(C)C=C)C(=C)C)C |
| SMILES (Isomeric) | CC(=C1C[C@@H]([C@](CC1=O)(C)C=C)C(=C)C)C |
| InChI | InChI=1S/C15H22O/c1-7-15(6)9-14(16)12(10(2)3)8-13(15)11(4)5/h7,13H,1,4,8-9H2,2-3,5-6H3/t13-,15-/m1/s1 |
| InChI Key | ABLPGPHZENVRRH-UKRRQHHQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O |
| Molecular Weight | 218.33 g/mol |
| Exact Mass | 218.167065321 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.07 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| ABLPGPHZENVRRH-UKRRQHHQSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.6730 | 67.30% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5776 | 57.76% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.9372 | 93.72% |
| OATP1B3 inhibitior | + | 0.8460 | 84.60% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7647 | 76.47% |
| P-glycoprotein inhibitior | - | 0.9260 | 92.60% |
| P-glycoprotein substrate | - | 0.8722 | 87.22% |
| CYP3A4 substrate | + | 0.5157 | 51.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8750 | 87.50% |
| CYP3A4 inhibition | - | 0.7421 | 74.21% |
| CYP2C9 inhibition | - | 0.8784 | 87.84% |
| CYP2C19 inhibition | - | 0.6806 | 68.06% |
| CYP2D6 inhibition | - | 0.9428 | 94.28% |
| CYP1A2 inhibition | - | 0.7453 | 74.53% |
| CYP2C8 inhibition | - | 0.9583 | 95.83% |
| CYP inhibitory promiscuity | - | 0.8479 | 84.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6817 | 68.17% |
| Carcinogenicity (trinary) | Non-required | 0.4902 | 49.02% |
| Eye corrosion | - | 0.8302 | 83.02% |
| Eye irritation | + | 0.8651 | 86.51% |
| Skin irritation | + | 0.7058 | 70.58% |
| Skin corrosion | - | 0.9664 | 96.64% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5488 | 54.88% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | + | 0.9302 | 93.02% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.8508 | 85.08% |
| Acute Oral Toxicity (c) | III | 0.5849 | 58.49% |
| Estrogen receptor binding | - | 0.9156 | 91.56% |
| Androgen receptor binding | - | 0.6668 | 66.68% |
| Thyroid receptor binding | - | 0.7789 | 77.89% |
| Glucocorticoid receptor binding | - | 0.7867 | 78.67% |
| Aromatase binding | - | 0.7930 | 79.30% |
| PPAR gamma | - | 0.6908 | 69.08% |
| Honey bee toxicity | - | 0.8359 | 83.59% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9886 | 98.86% |
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 | 94.93% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.84% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.42% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.22% | 85.14% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 90.01% | 97.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.01% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.21% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.75% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.89% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.43% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.38% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.83% | 85.30% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.33% | 93.00% |
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