(1Z,3S,5E,10S,11R)-2,6,10-trimethyl-1-(2-methylthiazol-4-yl)trideca-1,5-diene-3,11-diol
| Internal ID | ce69190a-8e92-4ce5-ba58-0af634663b5b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1E,3S,5Z,10S,11R)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)trideca-1,5-diene-3,11-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H33NO2S/c1-6-19(22)15(3)9-7-8-14(2)10-11-20(23)16(4)12-18-13-24-17(5)21-18/h10,12-13,15,19-20,22-23H,6-9,11H2,1-5H3/b14-10-,16-12+/t15-,19+,20-/m0/s1 |
| InChI Key | QLPPQPNJLHXPOV-KTZDFZCUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H33NO2S |
| Molecular Weight | 351.50 g/mol |
| Exact Mass | 351.22320047 g/mol |
| Topological Polar Surface Area (TPSA) | 81.60 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.13 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.6968 | 69.68% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Nucleus | 0.5189 | 51.89% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8679 | 86.79% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8537 | 85.37% |
| P-glycoprotein inhibitior | - | 0.6667 | 66.67% |
| P-glycoprotein substrate | - | 0.6495 | 64.95% |
| CYP3A4 substrate | + | 0.5352 | 53.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8116 | 81.16% |
| CYP3A4 inhibition | + | 0.5228 | 52.28% |
| CYP2C9 inhibition | - | 0.5843 | 58.43% |
| CYP2C19 inhibition | + | 0.5561 | 55.61% |
| CYP2D6 inhibition | - | 0.8499 | 84.99% |
| CYP1A2 inhibition | + | 0.6303 | 63.03% |
| CYP2C8 inhibition | - | 0.6939 | 69.39% |
| CYP inhibitory promiscuity | + | 0.6961 | 69.61% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5380 | 53.80% |
| Eye corrosion | - | 0.9753 | 97.53% |
| Eye irritation | - | 0.9599 | 95.99% |
| Skin irritation | - | 0.7484 | 74.84% |
| Skin corrosion | - | 0.9120 | 91.20% |
| Ames mutagenesis | - | 0.6277 | 62.77% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7310 | 73.10% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5284 | 52.84% |
| skin sensitisation | - | 0.7349 | 73.49% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6909 | 69.09% |
| Nephrotoxicity | - | 0.8087 | 80.87% |
| Acute Oral Toxicity (c) | III | 0.6254 | 62.54% |
| Estrogen receptor binding | - | 0.4938 | 49.38% |
| Androgen receptor binding | - | 0.6248 | 62.48% |
| Thyroid receptor binding | + | 0.6700 | 67.00% |
| Glucocorticoid receptor binding | + | 0.5418 | 54.18% |
| Aromatase binding | + | 0.5740 | 57.40% |
| PPAR gamma | + | 0.5211 | 52.11% |
| Honey bee toxicity | - | 0.9173 | 91.73% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9007 | 90.07% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.33% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.80% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.64% | 98.95% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 92.12% | 92.68% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 87.67% | 87.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.51% | 95.50% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.40% | 90.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.01% | 93.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.35% | 85.30% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.18% | 96.90% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.19% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.97% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.32% | 97.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.16% | 90.71% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.31% | 97.23% |
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 | 139585386 |
| LOTUS | LTS0237064 |
| wikiData | Q77421329 |