(2E,10E,12R)-3,7,11,15-tetramethylhexadeca-2,10,14-triene-1,7,12-triol
| Internal ID | 22d3e873-3277-4340-b4b2-3535f0a62d3a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids |
| IUPAC Name | (2E,10E,12R)-3,7,11,15-tetramethylhexadeca-2,10,14-triene-1,7,12-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H36O3/c1-16(2)10-11-19(22)18(4)9-7-14-20(5,23)13-6-8-17(3)12-15-21/h9-10,12,19,21-23H,6-8,11,13-15H2,1-5H3/b17-12+,18-9+/t19-,20?/m1/s1 |
| InChI Key | SJHOVDRDQMNUHW-OETXVDTOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H36O3 |
| Molecular Weight | 324.50 g/mol |
| Exact Mass | 324.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9817 | 98.17% |
| Caco-2 | + | 0.5921 | 59.21% |
| Blood Brain Barrier | + | 0.7135 | 71.35% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5934 | 59.34% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.8996 | 89.96% |
| OATP1B3 inhibitior | + | 0.9582 | 95.82% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7291 | 72.91% |
| BSEP inhibitior | + | 0.8070 | 80.70% |
| P-glycoprotein inhibitior | - | 0.7943 | 79.43% |
| P-glycoprotein substrate | - | 0.7781 | 77.81% |
| CYP3A4 substrate | + | 0.5447 | 54.47% |
| CYP2C9 substrate | - | 0.8160 | 81.60% |
| CYP2D6 substrate | - | 0.7629 | 76.29% |
| CYP3A4 inhibition | - | 0.7050 | 70.50% |
| CYP2C9 inhibition | - | 0.8279 | 82.79% |
| CYP2C19 inhibition | - | 0.8745 | 87.45% |
| CYP2D6 inhibition | - | 0.9134 | 91.34% |
| CYP1A2 inhibition | - | 0.8278 | 82.78% |
| CYP2C8 inhibition | - | 0.7813 | 78.13% |
| CYP inhibitory promiscuity | - | 0.7705 | 77.05% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.6853 | 68.53% |
| Eye corrosion | - | 0.9167 | 91.67% |
| Eye irritation | - | 0.6505 | 65.05% |
| Skin irritation | - | 0.5967 | 59.67% |
| Skin corrosion | - | 0.9816 | 98.16% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7001 | 70.01% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.8233 | 82.33% |
| skin sensitisation | + | 0.6624 | 66.24% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.8778 | 87.78% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6541 | 65.41% |
| Acute Oral Toxicity (c) | III | 0.6450 | 64.50% |
| Estrogen receptor binding | - | 0.4890 | 48.90% |
| Androgen receptor binding | - | 0.7715 | 77.15% |
| Thyroid receptor binding | + | 0.7401 | 74.01% |
| Glucocorticoid receptor binding | + | 0.5573 | 55.73% |
| Aromatase binding | - | 0.4916 | 49.16% |
| PPAR gamma | + | 0.7108 | 71.08% |
| Honey bee toxicity | - | 0.9014 | 90.14% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.8208 | 82.08% |
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 | 93.03% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.88% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.88% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.86% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.06% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.47% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.85% | 97.25% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 85.62% | 99.43% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.04% | 92.88% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.56% | 93.18% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.49% | 94.73% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.26% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.21% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10336397 |
| LOTUS | LTS0051053 |
| wikiData | Q105254304 |