(6E,8E,11E)-4,6,8,10,12,14,16-heptamethyloctadeca-6,8,11-triene-3,5,13-trione
| Internal ID | 35616ee1-4288-4dac-8d30-d7e802fa8e6d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | (6E,8E,11E)-4,6,8,10,12,14,16-heptamethyloctadeca-6,8,11-triene-3,5,13-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40O3/c1-10-16(3)13-19(6)24(27)20(7)14-17(4)12-18(5)15-21(8)25(28)22(9)23(26)11-2/h12,14-17,19,22H,10-11,13H2,1-9H3/b18-12+,20-14+,21-15+ |
| InChI Key | SAGGQHAINZRITL-CHFVYWQYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H40O3 |
| Molecular Weight | 388.60 g/mol |
| Exact Mass | 388.29774513 g/mol |
| Topological Polar Surface Area (TPSA) | 51.20 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 6.29 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.6890 | 68.90% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5080 | 50.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8687 | 86.87% |
| OATP1B3 inhibitior | + | 0.9554 | 95.54% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9421 | 94.21% |
| P-glycoprotein inhibitior | + | 0.7009 | 70.09% |
| P-glycoprotein substrate | - | 0.7191 | 71.91% |
| CYP3A4 substrate | + | 0.5202 | 52.02% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.8633 | 86.33% |
| CYP3A4 inhibition | - | 0.8695 | 86.95% |
| CYP2C9 inhibition | - | 0.8392 | 83.92% |
| CYP2C19 inhibition | - | 0.7900 | 79.00% |
| CYP2D6 inhibition | - | 0.9164 | 91.64% |
| CYP1A2 inhibition | - | 0.7272 | 72.72% |
| CYP2C8 inhibition | - | 0.8371 | 83.71% |
| CYP inhibitory promiscuity | - | 0.6797 | 67.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5677 | 56.77% |
| Carcinogenicity (trinary) | Non-required | 0.5619 | 56.19% |
| Eye corrosion | + | 0.5469 | 54.69% |
| Eye irritation | - | 0.8953 | 89.53% |
| Skin irritation | + | 0.6889 | 68.89% |
| Skin corrosion | - | 0.7945 | 79.45% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8338 | 83.38% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5801 | 58.01% |
| skin sensitisation | + | 0.6906 | 69.06% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6423 | 64.23% |
| Acute Oral Toxicity (c) | III | 0.4978 | 49.78% |
| Estrogen receptor binding | + | 0.5989 | 59.89% |
| Androgen receptor binding | + | 0.6964 | 69.64% |
| Thyroid receptor binding | + | 0.6597 | 65.97% |
| Glucocorticoid receptor binding | + | 0.6671 | 66.71% |
| Aromatase binding | + | 0.5543 | 55.43% |
| PPAR gamma | + | 0.5712 | 57.12% |
| Honey bee toxicity | - | 0.8678 | 86.78% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6352 | 63.52% |
| Fish aquatic toxicity | + | 0.8619 | 86.19% |
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 | 93.81% | 98.95% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 93.14% | 92.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.11% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.18% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.21% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.58% | 96.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.61% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.56% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.36% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.03% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.72% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.47% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.14% | 89.34% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.89% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.41% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.25% | 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 | 13917442 |
| LOTUS | LTS0023068 |
| wikiData | Q105248831 |