4-Methyl-1-(1-methyl-2-propan-2-ylcyclobutyl)non-4-ene-1,8-dione
| Internal ID | 73902b82-47a7-4db8-98b9-98d61bf27472 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4-methyl-1-(1-methyl-2-propan-2-ylcyclobutyl)non-4-ene-1,8-dione |
| SMILES (Canonical) | CC(C)C1CCC1(C)C(=O)CCC(=CCCC(=O)C)C |
| SMILES (Isomeric) | CC(C)C1CCC1(C)C(=O)CCC(=CCCC(=O)C)C |
| InChI | InChI=1S/C18H30O2/c1-13(2)16-11-12-18(16,5)17(20)10-9-14(3)7-6-8-15(4)19/h7,13,16H,6,8-12H2,1-5H3 |
| InChI Key | IGJMOONLKHMHNY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H30O2 |
| Molecular Weight | 278.40 g/mol |
| Exact Mass | 278.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.72 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | + | 0.8791 | 87.91% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6346 | 63.46% |
| OATP2B1 inhibitior | - | 0.8516 | 85.16% |
| OATP1B1 inhibitior | + | 0.9151 | 91.51% |
| OATP1B3 inhibitior | + | 0.8431 | 84.31% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7766 | 77.66% |
| P-glycoprotein inhibitior | - | 0.7634 | 76.34% |
| P-glycoprotein substrate | - | 0.8169 | 81.69% |
| CYP3A4 substrate | + | 0.5482 | 54.82% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.8038 | 80.38% |
| CYP3A4 inhibition | - | 0.8365 | 83.65% |
| CYP2C9 inhibition | - | 0.8205 | 82.05% |
| CYP2C19 inhibition | - | 0.7806 | 78.06% |
| CYP2D6 inhibition | - | 0.9388 | 93.88% |
| CYP1A2 inhibition | - | 0.6815 | 68.15% |
| CYP2C8 inhibition | - | 0.9333 | 93.33% |
| CYP inhibitory promiscuity | - | 0.7988 | 79.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.5643 | 56.43% |
| Eye corrosion | - | 0.8858 | 88.58% |
| Eye irritation | - | 0.7591 | 75.91% |
| Skin irritation | + | 0.6396 | 63.96% |
| Skin corrosion | - | 0.9783 | 97.83% |
| Ames mutagenesis | - | 0.7272 | 72.72% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6534 | 65.34% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5361 | 53.61% |
| skin sensitisation | + | 0.8609 | 86.09% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.7053 | 70.53% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6265 | 62.65% |
| Acute Oral Toxicity (c) | III | 0.7375 | 73.75% |
| Estrogen receptor binding | - | 0.8692 | 86.92% |
| Androgen receptor binding | - | 0.6166 | 61.66% |
| Thyroid receptor binding | - | 0.5897 | 58.97% |
| Glucocorticoid receptor binding | - | 0.6726 | 67.26% |
| Aromatase binding | - | 0.6844 | 68.44% |
| PPAR gamma | - | 0.4905 | 49.05% |
| Honey bee toxicity | - | 0.7629 | 76.29% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9731 | 97.31% |
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 | 96.64% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.50% | 97.25% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 93.12% | 95.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.38% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.48% | 98.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.75% | 96.47% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.71% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.14% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.12% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.96% | 91.19% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.45% | 95.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.54% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.12% | 94.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.90% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.29% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.11% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.79% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.34% | 95.56% |
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 | 74051808 |
| LOTUS | LTS0105418 |
| wikiData | Q105112667 |