16-Hydroxy-2,6,10,14-tetramethylhexadeca-6,10,14-trien-4-one
| Internal ID | a9c3fbbf-5cc5-4495-9c1b-1b90805f3b46 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | 16-hydroxy-2,6,10,14-tetramethylhexadeca-6,10,14-trien-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O2/c1-16(2)14-20(22)15-19(5)11-7-9-17(3)8-6-10-18(4)12-13-21/h8,11-12,16,21H,6-7,9-10,13-15H2,1-5H3 |
| InChI Key | OMLCVLLJDMSGPQ-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C20H34O2 |
| Molecular Weight | 306.50 g/mol |
| Exact Mass | 306.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.38 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9887 | 98.87% |
| Caco-2 | + | 0.7965 | 79.65% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6492 | 64.92% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.9269 | 92.69% |
| OATP1B3 inhibitior | + | 0.9363 | 93.63% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7647 | 76.47% |
| P-glycoprotein inhibitior | - | 0.7670 | 76.70% |
| P-glycoprotein substrate | - | 0.8572 | 85.72% |
| CYP3A4 substrate | - | 0.5527 | 55.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8106 | 81.06% |
| CYP3A4 inhibition | - | 0.8678 | 86.78% |
| CYP2C9 inhibition | - | 0.8717 | 87.17% |
| CYP2C19 inhibition | - | 0.8688 | 86.88% |
| CYP2D6 inhibition | - | 0.9022 | 90.22% |
| CYP1A2 inhibition | - | 0.7213 | 72.13% |
| CYP2C8 inhibition | - | 0.9732 | 97.32% |
| CYP inhibitory promiscuity | - | 0.8106 | 81.06% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.6968 | 69.68% |
| Eye corrosion | - | 0.6200 | 62.00% |
| Eye irritation | - | 0.5832 | 58.32% |
| Skin irritation | + | 0.6573 | 65.73% |
| Skin corrosion | - | 0.9727 | 97.27% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7019 | 70.19% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | + | 0.7936 | 79.36% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | - | 0.9222 | 92.22% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.6145 | 61.45% |
| Acute Oral Toxicity (c) | III | 0.7668 | 76.68% |
| Estrogen receptor binding | - | 0.7129 | 71.29% |
| Androgen receptor binding | - | 0.8101 | 81.01% |
| Thyroid receptor binding | + | 0.5781 | 57.81% |
| Glucocorticoid receptor binding | - | 0.6627 | 66.27% |
| Aromatase binding | - | 0.5253 | 52.53% |
| PPAR gamma | + | 0.6591 | 65.91% |
| Honey bee toxicity | - | 0.9326 | 93.26% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.8209 | 82.09% |
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 | 90.33% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.05% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.18% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.40% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.22% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.21% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.18% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.52% | 93.56% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.23% | 95.71% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.18% | 97.29% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.97% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.37% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.85% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.08% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.31% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73802226 |
| LOTUS | LTS0105960 |
| wikiData | Q105194370 |