4,6,8,10,12-Pentamethyl-14-phenyltetradeca-4,8,10,13-tetraene-3,7-diol
| Internal ID | 54ef91e7-0149-4713-89cb-719f1257638e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4,6,8,10,12-pentamethyl-14-phenyltetradeca-4,8,10,13-tetraene-3,7-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36O2/c1-7-24(26)20(4)17-22(6)25(27)21(5)16-19(3)15-18(2)13-14-23-11-9-8-10-12-23/h8-18,22,24-27H,7H2,1-6H3 |
| InChI Key | YLFWWEOWHPOZJW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O2 |
| Molecular Weight | 368.60 g/mol |
| Exact Mass | 368.271530387 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 5.94 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | - | 0.5850 | 58.50% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5385 | 53.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8158 | 81.58% |
| OATP1B3 inhibitior | + | 0.9553 | 95.53% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8615 | 86.15% |
| P-glycoprotein inhibitior | - | 0.5569 | 55.69% |
| P-glycoprotein substrate | - | 0.6891 | 68.91% |
| CYP3A4 substrate | - | 0.5413 | 54.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6918 | 69.18% |
| CYP3A4 inhibition | + | 0.5662 | 56.62% |
| CYP2C9 inhibition | - | 0.7062 | 70.62% |
| CYP2C19 inhibition | - | 0.5582 | 55.82% |
| CYP2D6 inhibition | - | 0.8068 | 80.68% |
| CYP1A2 inhibition | - | 0.6858 | 68.58% |
| CYP2C8 inhibition | - | 0.6702 | 67.02% |
| CYP inhibitory promiscuity | + | 0.5900 | 59.00% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.5257 | 52.57% |
| Carcinogenicity (trinary) | Non-required | 0.6457 | 64.57% |
| Eye corrosion | - | 0.9452 | 94.52% |
| Eye irritation | - | 0.9720 | 97.20% |
| Skin irritation | + | 0.5877 | 58.77% |
| Skin corrosion | - | 0.9183 | 91.83% |
| Ames mutagenesis | - | 0.5923 | 59.23% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8391 | 83.91% |
| Micronuclear | - | 0.8441 | 84.41% |
| Hepatotoxicity | - | 0.5825 | 58.25% |
| skin sensitisation | + | 0.9118 | 91.18% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8386 | 83.86% |
| Acute Oral Toxicity (c) | III | 0.8981 | 89.81% |
| Estrogen receptor binding | + | 0.7523 | 75.23% |
| Androgen receptor binding | - | 0.4941 | 49.41% |
| Thyroid receptor binding | + | 0.6293 | 62.93% |
| Glucocorticoid receptor binding | + | 0.6321 | 63.21% |
| Aromatase binding | + | 0.6541 | 65.41% |
| PPAR gamma | + | 0.6194 | 61.94% |
| Honey bee toxicity | - | 0.9102 | 91.02% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6053 | 60.53% |
| Fish aquatic toxicity | + | 0.8245 | 82.45% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.85% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.78% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.12% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.51% | 96.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.83% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.08% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.32% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.01% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.73% | 94.62% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.44% | 95.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.20% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.77% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.69% | 99.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.97% | 94.08% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.14% | 93.99% |
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 | 75244255 |
| LOTUS | LTS0018861 |
| wikiData | Q105350110 |