4-Methyl-10-methylidene-7-prop-1-en-2-ylcyclodec-4-en-1-one
| Internal ID | 25ee80e1-b0fe-4480-8870-300d03389731 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids |
| IUPAC Name | 4-methyl-10-methylidene-7-prop-1-en-2-ylcyclodec-4-en-1-one |
| SMILES (Canonical) | CC1=CCC(CCC(=C)C(=O)CC1)C(=C)C |
| SMILES (Isomeric) | CC1=CCC(CCC(=C)C(=O)CC1)C(=C)C |
| InChI | InChI=1S/C15H22O/c1-11(2)14-8-5-12(3)6-10-15(16)13(4)7-9-14/h5,14H,1,4,6-10H2,2-3H3 |
| InChI Key | QMEZKUJMSSOSEF-UHFFFAOYSA-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 | 4.00 |
| Atomic LogP (AlogP) | 4.21 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.9100 | 91.00% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4747 | 47.47% |
| OATP2B1 inhibitior | - | 0.8474 | 84.74% |
| OATP1B1 inhibitior | + | 0.9589 | 95.89% |
| OATP1B3 inhibitior | + | 0.8681 | 86.81% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7003 | 70.03% |
| P-glycoprotein inhibitior | - | 0.9394 | 93.94% |
| P-glycoprotein substrate | - | 0.9025 | 90.25% |
| CYP3A4 substrate | - | 0.5317 | 53.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8251 | 82.51% |
| CYP3A4 inhibition | - | 0.9032 | 90.32% |
| CYP2C9 inhibition | - | 0.9273 | 92.73% |
| CYP2C19 inhibition | - | 0.8531 | 85.31% |
| CYP2D6 inhibition | - | 0.9391 | 93.91% |
| CYP1A2 inhibition | - | 0.5673 | 56.73% |
| CYP2C8 inhibition | - | 0.9219 | 92.19% |
| CYP inhibitory promiscuity | - | 0.8795 | 87.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5616 | 56.16% |
| Eye corrosion | - | 0.7531 | 75.31% |
| Eye irritation | + | 0.8735 | 87.35% |
| Skin irritation | + | 0.5931 | 59.31% |
| Skin corrosion | - | 0.9521 | 95.21% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3651 | 36.51% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.7783 | 77.83% |
| skin sensitisation | + | 0.9207 | 92.07% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.6701 | 67.01% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.7018 | 70.18% |
| Acute Oral Toxicity (c) | III | 0.7950 | 79.50% |
| Estrogen receptor binding | - | 0.8751 | 87.51% |
| Androgen receptor binding | - | 0.6775 | 67.75% |
| Thyroid receptor binding | - | 0.8004 | 80.04% |
| Glucocorticoid receptor binding | - | 0.6514 | 65.14% |
| Aromatase binding | - | 0.8199 | 81.99% |
| PPAR gamma | - | 0.7361 | 73.61% |
| Honey bee toxicity | - | 0.9254 | 92.54% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9808 | 98.08% |
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 | 92.71% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.20% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.94% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.49% | 97.21% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.31% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.32% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.17% | 96.09% |
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 | 74051788 |
| LOTUS | LTS0063216 |
| wikiData | Q105223939 |