6,10,14-Trimethylpentadeca-5,10,13-triene-2,12-dione
| Internal ID | df6030ab-4bbe-45e3-b153-85cfc56c3c78 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 6,10,14-trimethylpentadeca-5,10,13-triene-2,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H28O2/c1-14(2)12-18(20)13-16(4)10-6-8-15(3)9-7-11-17(5)19/h9,12-13H,6-8,10-11H2,1-5H3 |
| InChI Key | LUXFAZPVINNUAJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H28O2 |
| Molecular Weight | 276.40 g/mol |
| Exact Mass | 276.208930132 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.95 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.8479 | 84.79% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4959 | 49.59% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9325 | 93.25% |
| OATP1B3 inhibitior | + | 0.9304 | 93.04% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6054 | 60.54% |
| P-glycoprotein inhibitior | - | 0.8375 | 83.75% |
| P-glycoprotein substrate | - | 0.9107 | 91.07% |
| CYP3A4 substrate | - | 0.5710 | 57.10% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.8550 | 85.50% |
| CYP3A4 inhibition | - | 0.9231 | 92.31% |
| CYP2C9 inhibition | - | 0.8512 | 85.12% |
| CYP2C19 inhibition | - | 0.8480 | 84.80% |
| CYP2D6 inhibition | - | 0.9497 | 94.97% |
| CYP1A2 inhibition | - | 0.5781 | 57.81% |
| CYP2C8 inhibition | - | 0.9525 | 95.25% |
| CYP inhibitory promiscuity | - | 0.7889 | 78.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.6458 | 64.58% |
| Eye corrosion | + | 0.5943 | 59.43% |
| Eye irritation | - | 0.4872 | 48.72% |
| Skin irritation | + | 0.7220 | 72.20% |
| Skin corrosion | - | 0.9633 | 96.33% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6986 | 69.86% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | + | 0.8573 | 85.73% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5626 | 56.26% |
| Acute Oral Toxicity (c) | III | 0.8338 | 83.38% |
| Estrogen receptor binding | - | 0.6524 | 65.24% |
| Androgen receptor binding | - | 0.7148 | 71.48% |
| Thyroid receptor binding | - | 0.5547 | 55.47% |
| Glucocorticoid receptor binding | + | 0.5769 | 57.69% |
| Aromatase binding | - | 0.5938 | 59.38% |
| PPAR gamma | + | 0.7678 | 76.78% |
| Honey bee toxicity | - | 0.9305 | 93.05% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9390 | 93.90% |
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 | 92.64% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.27% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.67% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.82% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.56% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.02% | 89.34% |
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 | 74051996 |
| LOTUS | LTS0168768 |
| wikiData | Q105157683 |