16-Hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenal
| Internal ID | 8d4fa9a6-7b23-445e-bff1-f9057022ea29 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | 16-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraenal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O2/c1-17(10-6-12-19(3)14-15-21)8-5-9-18(2)11-7-13-20(4)16-22/h9-10,13-14,16,21H,5-8,11-12,15H2,1-4H3 |
| InChI Key | KCYMCVRPBNLHNC-UHFFFAOYSA-N |
| Popularity | 2 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 | 5.20 |
| Atomic LogP (AlogP) | 5.30 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.7199 | 71.99% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4254 | 42.54% |
| OATP2B1 inhibitior | - | 0.8537 | 85.37% |
| OATP1B1 inhibitior | + | 0.9279 | 92.79% |
| OATP1B3 inhibitior | + | 0.9185 | 91.85% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8681 | 86.81% |
| P-glycoprotein inhibitior | - | 0.6239 | 62.39% |
| P-glycoprotein substrate | - | 0.9415 | 94.15% |
| CYP3A4 substrate | - | 0.5827 | 58.27% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.8429 | 84.29% |
| CYP3A4 inhibition | - | 0.8815 | 88.15% |
| CYP2C9 inhibition | - | 0.8578 | 85.78% |
| CYP2C19 inhibition | - | 0.8802 | 88.02% |
| CYP2D6 inhibition | - | 0.8895 | 88.95% |
| CYP1A2 inhibition | - | 0.7475 | 74.75% |
| CYP2C8 inhibition | - | 0.9713 | 97.13% |
| CYP inhibitory promiscuity | - | 0.8268 | 82.68% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.6788 | 67.88% |
| Eye corrosion | + | 0.5731 | 57.31% |
| Eye irritation | + | 0.5706 | 57.06% |
| Skin irritation | + | 0.6838 | 68.38% |
| Skin corrosion | - | 0.9673 | 96.73% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7518 | 75.18% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.7875 | 78.75% |
| skin sensitisation | + | 0.7498 | 74.98% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.9145 | 91.45% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.6180 | 61.80% |
| Acute Oral Toxicity (c) | III | 0.8330 | 83.30% |
| Estrogen receptor binding | - | 0.5872 | 58.72% |
| Androgen receptor binding | - | 0.8584 | 85.84% |
| Thyroid receptor binding | + | 0.7405 | 74.05% |
| Glucocorticoid receptor binding | - | 0.5891 | 58.91% |
| Aromatase binding | + | 0.5257 | 52.57% |
| PPAR gamma | + | 0.8629 | 86.29% |
| Honey bee toxicity | - | 0.9341 | 93.41% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9397 | 93.97% |
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 | 87.61% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.77% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.39% | 98.95% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 81.94% | 86.67% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.82% | 92.08% |
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 | 162986449 |
| LOTUS | LTS0047350 |
| wikiData | Q105139009 |