11-Hydroxy-4,12-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
| Internal ID | 8c823a42-2c80-4eff-a1d2-fb370351d4da |
| Taxonomy | Organoheterocyclic compounds > Azoles > Thiazoles > 2,4-disubstituted thiazoles |
| IUPAC Name | 11-hydroxy-4,12-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one |
| SMILES (Canonical) | CCC(=O)C(C)CCCC=CCC(C(=CC1=CSC(=N1)C)C)O |
| SMILES (Isomeric) | CCC(=O)C(C)CCCC=CCC(C(=CC1=CSC(=N1)C)C)O |
| InChI | InChI=1S/C19H29NO2S/c1-5-18(21)14(2)10-8-6-7-9-11-19(22)15(3)12-17-13-23-16(4)20-17/h7,9,12-14,19,22H,5-6,8,10-11H2,1-4H3 |
| InChI Key | JSKPINUBZQXMGD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H29NO2S |
| Molecular Weight | 335.50 g/mol |
| Exact Mass | 335.19190034 g/mol |
| Topological Polar Surface Area (TPSA) | 78.40 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.95 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.5765 | 57.65% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Nucleus | 0.3379 | 33.79% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8583 | 85.83% |
| OATP1B3 inhibitior | + | 0.9388 | 93.88% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8997 | 89.97% |
| P-glycoprotein inhibitior | - | 0.7052 | 70.52% |
| P-glycoprotein substrate | - | 0.6594 | 65.94% |
| CYP3A4 substrate | + | 0.5540 | 55.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8446 | 84.46% |
| CYP3A4 inhibition | - | 0.6641 | 66.41% |
| CYP2C9 inhibition | - | 0.5618 | 56.18% |
| CYP2C19 inhibition | + | 0.5855 | 58.55% |
| CYP2D6 inhibition | - | 0.8825 | 88.25% |
| CYP1A2 inhibition | + | 0.6620 | 66.20% |
| CYP2C8 inhibition | - | 0.7078 | 70.78% |
| CYP inhibitory promiscuity | - | 0.5055 | 50.55% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5760 | 57.60% |
| Eye corrosion | - | 0.9708 | 97.08% |
| Eye irritation | - | 0.9766 | 97.66% |
| Skin irritation | - | 0.6967 | 69.67% |
| Skin corrosion | - | 0.9167 | 91.67% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8274 | 82.74% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7116 | 71.16% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6409 | 64.09% |
| Nephrotoxicity | - | 0.8442 | 84.42% |
| Acute Oral Toxicity (c) | III | 0.6313 | 63.13% |
| Estrogen receptor binding | - | 0.5315 | 53.15% |
| Androgen receptor binding | - | 0.6168 | 61.68% |
| Thyroid receptor binding | + | 0.7130 | 71.30% |
| Glucocorticoid receptor binding | - | 0.5197 | 51.97% |
| Aromatase binding | - | 0.6855 | 68.55% |
| PPAR gamma | - | 0.6172 | 61.72% |
| Honey bee toxicity | - | 0.9397 | 93.97% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.8869 | 88.69% |
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 | 95.14% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.58% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.99% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.50% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.44% | 93.56% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 87.88% | 87.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.32% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.68% | 96.90% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.51% | 90.71% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 82.78% | 92.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.73% | 97.21% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 82.23% | 95.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.25% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.96% | 95.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.18% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85406188 |
| LOTUS | LTS0252305 |
| wikiData | Q105134434 |