6,10-Dimethylundec-9-en-2-one
| Internal ID | f2c8e130-e22f-4648-ba5e-bef8fb10b393 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | 6,10-dimethylundec-9-en-2-one |
| SMILES (Canonical) | CC(CCCC(=O)C)CCC=C(C)C |
| SMILES (Isomeric) | CC(CCCC(=O)C)CCC=C(C)C |
| InChI | InChI=1S/C13H24O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,12H,5-6,8-10H2,1-4H3 |
| InChI Key | LGVYUZVANMHKHV-UHFFFAOYSA-N |
| Popularity | 11 references in papers |
| Molecular Formula | C13H24O |
| Molecular Weight | 196.33 g/mol |
| Exact Mass | 196.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| 3,4,5,6-Tetrahydropseudoionone |
| Citronellylacetone |
| Tetrahydro-pseudo-ionone |
| Dihydrogeranylacetone |
| 1322-58-3 |
| 6,10-Dimethyl-9-undecen-2-one |
| 9-Undecen-2-one, 6,10-dimethyl- |
| 4433-36-7 |
| FEMA No. 3059 |
| Undecen-2-one, 6,10-dimethyl- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.9699 | 96.99% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Nucleus | 0.4369 | 43.69% |
| OATP2B1 inhibitior | - | 0.8478 | 84.78% |
| OATP1B1 inhibitior | + | 0.9397 | 93.97% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6083 | 60.83% |
| P-glycoprotein inhibitior | - | 0.9691 | 96.91% |
| P-glycoprotein substrate | - | 0.8984 | 89.84% |
| CYP3A4 substrate | - | 0.6249 | 62.49% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | - | 0.7855 | 78.55% |
| CYP3A4 inhibition | - | 0.9623 | 96.23% |
| CYP2C9 inhibition | - | 0.9086 | 90.86% |
| CYP2C19 inhibition | - | 0.9062 | 90.62% |
| CYP2D6 inhibition | - | 0.9612 | 96.12% |
| CYP1A2 inhibition | - | 0.5346 | 53.46% |
| CYP2C8 inhibition | - | 0.9931 | 99.31% |
| CYP inhibitory promiscuity | - | 0.7543 | 75.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.6029 | 60.29% |
| Eye corrosion | + | 0.6517 | 65.17% |
| Eye irritation | + | 0.9508 | 95.08% |
| Skin irritation | + | 0.8176 | 81.76% |
| Skin corrosion | - | 0.9611 | 96.11% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5636 | 56.36% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5475 | 54.75% |
| skin sensitisation | + | 0.9472 | 94.72% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.5594 | 55.94% |
| Acute Oral Toxicity (c) | III | 0.8221 | 82.21% |
| Estrogen receptor binding | - | 0.9637 | 96.37% |
| Androgen receptor binding | - | 0.9362 | 93.62% |
| Thyroid receptor binding | - | 0.7744 | 77.44% |
| Glucocorticoid receptor binding | - | 0.6387 | 63.87% |
| Aromatase binding | - | 0.9080 | 90.80% |
| PPAR gamma | - | 0.7700 | 77.00% |
| Honey bee toxicity | - | 0.9441 | 94.41% |
| Biodegradation | + | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.9240 | 92.40% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.32% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.44% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.46% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.04% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.73% | 89.34% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.60% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.85% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.78% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.38% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.08% | 94.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.01% | 96.47% |
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 | 102604 |
| LOTUS | LTS0255544 |
| wikiData | Q27257070 |