6,10-Dimethyl-11-(3-propan-2-ylfuran-2-yl)undeca-5,9-dien-2-one
| Internal ID | b7b3f91e-de00-4851-b640-a5bdb1c0ec35 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 6,10-dimethyl-11-(3-propan-2-ylfuran-2-yl)undeca-5,9-dien-2-one |
| SMILES (Canonical) | CC(C)C1=C(OC=C1)CC(=CCCC(=CCCC(=O)C)C)C |
| SMILES (Isomeric) | CC(C)C1=C(OC=C1)CC(=CCCC(=CCCC(=O)C)C)C |
| InChI | InChI=1S/C20H30O2/c1-15(2)19-12-13-22-20(19)14-17(4)10-6-8-16(3)9-7-11-18(5)21/h9-10,12-13,15H,6-8,11,14H2,1-5H3 |
| InChI Key | DRMKQMUOMUJTSW-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 30.20 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.99 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.8099 | 80.99% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5199 | 51.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9168 | 91.68% |
| OATP1B3 inhibitior | + | 0.9264 | 92.64% |
| MATE1 inhibitior | - | 0.9035 | 90.35% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8173 | 81.73% |
| P-glycoprotein inhibitior | - | 0.5782 | 57.82% |
| P-glycoprotein substrate | - | 0.8928 | 89.28% |
| CYP3A4 substrate | - | 0.5757 | 57.57% |
| CYP2C9 substrate | - | 0.5929 | 59.29% |
| CYP2D6 substrate | - | 0.7538 | 75.38% |
| CYP3A4 inhibition | - | 0.8189 | 81.89% |
| CYP2C9 inhibition | - | 0.7122 | 71.22% |
| CYP2C19 inhibition | + | 0.5458 | 54.58% |
| CYP2D6 inhibition | - | 0.9105 | 91.05% |
| CYP1A2 inhibition | + | 0.7223 | 72.23% |
| CYP2C8 inhibition | - | 0.8660 | 86.60% |
| CYP inhibitory promiscuity | + | 0.6399 | 63.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.5666 | 56.66% |
| Eye corrosion | - | 0.9312 | 93.12% |
| Eye irritation | - | 0.8559 | 85.59% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9563 | 95.63% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9052 | 90.52% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | + | 0.7130 | 71.30% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.6397 | 63.97% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6140 | 61.40% |
| Acute Oral Toxicity (c) | III | 0.6376 | 63.76% |
| Estrogen receptor binding | - | 0.7030 | 70.30% |
| Androgen receptor binding | - | 0.7852 | 78.52% |
| Thyroid receptor binding | + | 0.5826 | 58.26% |
| Glucocorticoid receptor binding | - | 0.6827 | 68.27% |
| Aromatase binding | - | 0.6822 | 68.22% |
| PPAR gamma | + | 0.6370 | 63.70% |
| Honey bee toxicity | - | 0.9067 | 90.67% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9824 | 98.24% |
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 | 94.38% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.55% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.36% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.16% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.63% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.41% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.00% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.27% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.62% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.55% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.06% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162871862 |
| LOTUS | LTS0205865 |
| wikiData | Q104987514 |