12-Hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenal
| Internal ID | e94cc4f4-cc94-47bc-9581-313082956d18 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | 12-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O2/c1-16(2)12-13-20(22)19(5)11-7-10-17(3)8-6-9-18(4)14-15-21/h8,11-12,14-15,20,22H,6-7,9-10,13H2,1-5H3 |
| InChI Key | UXONXAKNRFMJGZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.30 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.6835 | 68.35% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5629 | 56.29% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.9114 | 91.14% |
| OATP1B3 inhibitior | + | 0.9348 | 93.48% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8205 | 82.05% |
| P-glycoprotein inhibitior | - | 0.7712 | 77.12% |
| P-glycoprotein substrate | - | 0.8859 | 88.59% |
| CYP3A4 substrate | - | 0.5093 | 50.93% |
| CYP2C9 substrate | - | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8481 | 84.81% |
| CYP3A4 inhibition | - | 0.9045 | 90.45% |
| CYP2C9 inhibition | - | 0.8914 | 89.14% |
| CYP2C19 inhibition | - | 0.8801 | 88.01% |
| CYP2D6 inhibition | - | 0.9400 | 94.00% |
| CYP1A2 inhibition | - | 0.6114 | 61.14% |
| CYP2C8 inhibition | - | 0.9363 | 93.63% |
| CYP inhibitory promiscuity | - | 0.8222 | 82.22% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6400 | 64.00% |
| Carcinogenicity (trinary) | Non-required | 0.7210 | 72.10% |
| Eye corrosion | - | 0.5543 | 55.43% |
| Eye irritation | - | 0.8123 | 81.23% |
| Skin irritation | + | 0.7257 | 72.57% |
| Skin corrosion | - | 0.9717 | 97.17% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6418 | 64.18% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5275 | 52.75% |
| skin sensitisation | + | 0.8327 | 83.27% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.7684 | 76.84% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5216 | 52.16% |
| Acute Oral Toxicity (c) | III | 0.8458 | 84.58% |
| Estrogen receptor binding | + | 0.6206 | 62.06% |
| Androgen receptor binding | - | 0.7948 | 79.48% |
| Thyroid receptor binding | + | 0.6644 | 66.44% |
| Glucocorticoid receptor binding | + | 0.5418 | 54.18% |
| Aromatase binding | + | 0.5315 | 53.15% |
| PPAR gamma | + | 0.8591 | 85.91% |
| Honey bee toxicity | - | 0.8731 | 87.31% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8809 | 88.09% |
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 | 91.30% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.49% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.89% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.55% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.00% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.40% | 85.14% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.20% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.84% | 91.11% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.80% | 93.10% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.70% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73815892 |
| LOTUS | LTS0244199 |
| wikiData | Q105280946 |