Eudesma-4,6-dien-3-one
| Internal ID | 5c87febc-9494-4c89-a345-d67ed530c2c2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | (4aR)-1,4a-dimethyl-7-propan-2-yl-3,4,5,6-tetrahydronaphthalen-2-one |
| SMILES (Canonical) | CC1=C2C=C(CCC2(CCC1=O)C)C(C)C |
| SMILES (Isomeric) | CC1=C2C=C(CC[C@@]2(CCC1=O)C)C(C)C |
| InChI | InChI=1S/C15H22O/c1-10(2)12-5-7-15(4)8-6-14(16)11(3)13(15)9-12/h9-10H,5-8H2,1-4H3/t15-/m1/s1 |
| InChI Key | NUIFDRMJKLJEJE-OAHLLOKOSA-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 | 3.20 |
| Atomic LogP (AlogP) | 4.05 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| NUIFDRMJKLJEJE-OAHLLOKOSA-N |
| Eudesma-4,6-dien-3-one (.beta.-cyperone) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9378 | 93.78% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.5943 | 59.43% |
| OATP2B1 inhibitior | - | 0.8483 | 84.83% |
| OATP1B1 inhibitior | + | 0.8946 | 89.46% |
| OATP1B3 inhibitior | + | 0.9738 | 97.38% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.6356 | 63.56% |
| P-glycoprotein inhibitior | - | 0.9008 | 90.08% |
| P-glycoprotein substrate | - | 0.9364 | 93.64% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.8667 | 86.67% |
| CYP2C9 inhibition | - | 0.8457 | 84.57% |
| CYP2C19 inhibition | - | 0.6059 | 60.59% |
| CYP2D6 inhibition | - | 0.9522 | 95.22% |
| CYP1A2 inhibition | - | 0.8575 | 85.75% |
| CYP2C8 inhibition | - | 0.9700 | 97.00% |
| CYP inhibitory promiscuity | - | 0.7940 | 79.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4890 | 48.90% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | + | 0.6052 | 60.52% |
| Skin irritation | + | 0.6269 | 62.69% |
| Skin corrosion | - | 0.9767 | 97.67% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5654 | 56.54% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6385 | 63.85% |
| skin sensitisation | + | 0.8349 | 83.49% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5657 | 56.57% |
| Acute Oral Toxicity (c) | III | 0.7316 | 73.16% |
| Estrogen receptor binding | - | 0.9487 | 94.87% |
| Androgen receptor binding | - | 0.5279 | 52.79% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5917 | 59.17% |
| Aromatase binding | - | 0.7295 | 72.95% |
| PPAR gamma | - | 0.6513 | 65.13% |
| Honey bee toxicity | - | 0.8514 | 85.14% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9916 | 99.16% |
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 | 91.27% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.68% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.41% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.37% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.40% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.14% | 93.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.85% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.68% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.57% | 96.77% |
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