16-Hydroxy-2,6,10,14-tetramethylhexadeca-2,5,10,14-tetraen-4-one
| Internal ID | febab4ec-ad6d-4632-95ed-2db5d1576461 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | 16-hydroxy-2,6,10,14-tetramethylhexadeca-2,5,10,14-tetraen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O2/c1-16(2)14-20(22)15-19(5)11-7-9-17(3)8-6-10-18(4)12-13-21/h8,12,14-15,21H,6-7,9-11,13H2,1-5H3 |
| InChI Key | ZPJBNCRWLDURGZ-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 | 5.80 |
| 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 | + | 0.9894 | 98.94% |
| Caco-2 | + | 0.8709 | 87.09% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5851 | 58.51% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.9257 | 92.57% |
| OATP1B3 inhibitior | + | 0.9308 | 93.08% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7791 | 77.91% |
| P-glycoprotein inhibitior | - | 0.7140 | 71.40% |
| P-glycoprotein substrate | - | 0.8847 | 88.47% |
| CYP3A4 substrate | - | 0.5165 | 51.65% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.8947 | 89.47% |
| CYP2C9 inhibition | - | 0.8244 | 82.44% |
| CYP2C19 inhibition | - | 0.8386 | 83.86% |
| CYP2D6 inhibition | - | 0.8738 | 87.38% |
| CYP1A2 inhibition | - | 0.7237 | 72.37% |
| CYP2C8 inhibition | - | 0.9272 | 92.72% |
| CYP inhibitory promiscuity | - | 0.7506 | 75.06% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6500 | 65.00% |
| Carcinogenicity (trinary) | Non-required | 0.6914 | 69.14% |
| Eye corrosion | - | 0.6132 | 61.32% |
| Eye irritation | - | 0.5592 | 55.92% |
| Skin irritation | + | 0.7094 | 70.94% |
| Skin corrosion | - | 0.9622 | 96.22% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6731 | 67.31% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.8000 | 80.00% |
| skin sensitisation | + | 0.8351 | 83.51% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.9333 | 93.33% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5805 | 58.05% |
| Acute Oral Toxicity (c) | III | 0.7418 | 74.18% |
| Estrogen receptor binding | - | 0.5363 | 53.63% |
| Androgen receptor binding | - | 0.6055 | 60.55% |
| Thyroid receptor binding | + | 0.6326 | 63.26% |
| Glucocorticoid receptor binding | - | 0.4708 | 47.08% |
| Aromatase binding | + | 0.5227 | 52.27% |
| PPAR gamma | + | 0.8265 | 82.65% |
| Honey bee toxicity | - | 0.9475 | 94.75% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9136 | 91.36% |
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 | 92.54% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.51% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.30% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.43% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.38% | 91.11% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.62% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76525753 |
| LOTUS | LTS0038900 |
| wikiData | Q105380956 |