3,7,11,15-Tetramethylhexadeca-2,6,10,13-tetraene-1,15-diol
| Internal ID | 9ef810c0-5f30-48f3-8019-a4e81b29ac67 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | 3,7,11,15-tetramethylhexadeca-2,6,10,13-tetraene-1,15-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O2/c1-17(10-7-12-19(3)14-16-21)9-6-11-18(2)13-8-15-20(4,5)22/h8,10-11,14-15,21-22H,6-7,9,12-13,16H2,1-5H3 |
| InChI Key | BCDKOQFZFSULGU-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H34O2 |
| Molecular Weight | 306.50 g/mol |
| Exact Mass | 306.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.10 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9769 | 97.69% |
| Caco-2 | + | 0.8079 | 80.79% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.4596 | 45.96% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.8886 | 88.86% |
| OATP1B3 inhibitior | + | 0.9203 | 92.03% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8543 | 85.43% |
| P-glycoprotein inhibitior | - | 0.7625 | 76.25% |
| P-glycoprotein substrate | - | 0.9358 | 93.58% |
| CYP3A4 substrate | - | 0.5229 | 52.29% |
| CYP2C9 substrate | - | 0.8104 | 81.04% |
| CYP2D6 substrate | - | 0.7819 | 78.19% |
| CYP3A4 inhibition | - | 0.8171 | 81.71% |
| CYP2C9 inhibition | - | 0.8095 | 80.95% |
| CYP2C19 inhibition | - | 0.8082 | 80.82% |
| CYP2D6 inhibition | - | 0.8929 | 89.29% |
| CYP1A2 inhibition | - | 0.8206 | 82.06% |
| CYP2C8 inhibition | - | 0.8827 | 88.27% |
| CYP inhibitory promiscuity | - | 0.6036 | 60.36% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Non-required | 0.6732 | 67.32% |
| Eye corrosion | - | 0.7614 | 76.14% |
| Eye irritation | - | 0.6116 | 61.16% |
| Skin irritation | + | 0.6177 | 61.77% |
| Skin corrosion | - | 0.9720 | 97.20% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7402 | 74.02% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.7750 | 77.50% |
| skin sensitisation | + | 0.7918 | 79.18% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.9333 | 93.33% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5392 | 53.92% |
| Acute Oral Toxicity (c) | III | 0.7290 | 72.90% |
| Estrogen receptor binding | + | 0.5793 | 57.93% |
| Androgen receptor binding | - | 0.8876 | 88.76% |
| Thyroid receptor binding | + | 0.7517 | 75.17% |
| Glucocorticoid receptor binding | + | 0.6297 | 62.97% |
| Aromatase binding | + | 0.5821 | 58.21% |
| PPAR gamma | + | 0.7625 | 76.25% |
| Honey bee toxicity | - | 0.9103 | 91.03% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8834 | 88.34% |
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 |
|---|---|---|---|---|
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.86% | 92.08% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 85.39% | 86.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.39% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.36% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.25% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.56% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.27% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.99% | 96.09% |
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 | 85101119 |
| LOTUS | LTS0176221 |
| wikiData | Q104923225 |