10-(5,5-Dimethyloxolan-2-yl)-6-methylundeca-5,9-dien-2-one
| Internal ID | ccd77eda-c29a-4e0d-a86e-3102e8808a05 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | 10-(5,5-dimethyloxolan-2-yl)-6-methylundeca-5,9-dien-2-one |
| SMILES (Canonical) | CC(=CCCC(=O)C)CCC=C(C)C1CCC(O1)(C)C |
| SMILES (Isomeric) | CC(=CCCC(=O)C)CCC=C(C)C1CCC(O1)(C)C |
| InChI | InChI=1S/C18H30O2/c1-14(9-7-11-16(3)19)8-6-10-15(2)17-12-13-18(4,5)20-17/h9-10,17H,6-8,11-13H2,1-5H3 |
| InChI Key | XKFUZZHODDFIKA-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) | 26.30 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.99 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.8707 | 87.07% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4891 | 48.91% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.9137 | 91.37% |
| OATP1B3 inhibitior | + | 0.9168 | 91.68% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.5523 | 55.23% |
| P-glycoprotein inhibitior | - | 0.6803 | 68.03% |
| P-glycoprotein substrate | - | 0.9019 | 90.19% |
| CYP3A4 substrate | + | 0.5812 | 58.12% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.7887 | 78.87% |
| CYP3A4 inhibition | - | 0.8772 | 87.72% |
| CYP2C9 inhibition | - | 0.7555 | 75.55% |
| CYP2C19 inhibition | - | 0.6226 | 62.26% |
| CYP2D6 inhibition | - | 0.9304 | 93.04% |
| CYP1A2 inhibition | - | 0.5663 | 56.63% |
| CYP2C8 inhibition | - | 0.8295 | 82.95% |
| CYP inhibitory promiscuity | - | 0.6838 | 68.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7728 | 77.28% |
| Carcinogenicity (trinary) | Non-required | 0.5331 | 53.31% |
| Eye corrosion | - | 0.8554 | 85.54% |
| Eye irritation | - | 0.8262 | 82.62% |
| Skin irritation | + | 0.5893 | 58.93% |
| Skin corrosion | - | 0.9675 | 96.75% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4610 | 46.10% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5989 | 59.89% |
| skin sensitisation | + | 0.8203 | 82.03% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4735 | 47.35% |
| Acute Oral Toxicity (c) | III | 0.7975 | 79.75% |
| Estrogen receptor binding | - | 0.5979 | 59.79% |
| Androgen receptor binding | - | 0.7485 | 74.85% |
| Thyroid receptor binding | - | 0.5171 | 51.71% |
| Glucocorticoid receptor binding | - | 0.4729 | 47.29% |
| Aromatase binding | - | 0.5543 | 55.43% |
| PPAR gamma | - | 0.5121 | 51.21% |
| Honey bee toxicity | - | 0.8175 | 81.75% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9140 | 91.40% |
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 | 95.39% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.70% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.48% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.53% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.65% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.76% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.54% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.18% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.00% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.67% | 89.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74051803 |
| LOTUS | LTS0246345 |
| wikiData | Q105329460 |