(4S,8Z,11S,12E)-11-Hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
| Internal ID | 506442cc-e6a3-44e7-a1ab-935a4ec36973 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (4S,8Z,11S,12E)-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H31NO2S/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/h10,12-13,15,20,23H,6-9,11H2,1-5H3/b14-10-,16-12+/t15-,20-/m0/s1 |
| InChI Key | KJCICXVOGJMFPE-SCKJGMHESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H31NO2S |
| Molecular Weight | 349.50 g/mol |
| Exact Mass | 349.20755041 g/mol |
| Topological Polar Surface Area (TPSA) | 78.40 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.34 |
| 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 | + | 0.6031 | 60.31% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Nucleus | 0.3379 | 33.79% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8815 | 88.15% |
| OATP1B3 inhibitior | + | 0.9388 | 93.88% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8843 | 88.43% |
| P-glycoprotein inhibitior | - | 0.6110 | 61.10% |
| P-glycoprotein substrate | - | 0.6707 | 67.07% |
| CYP3A4 substrate | + | 0.5586 | 55.86% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8365 | 83.65% |
| 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 | - | 0.6518 | 65.18% |
| 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 | - | 0.9588 | 95.88% |
| Skin irritation | - | 0.6967 | 69.67% |
| Skin corrosion | - | 0.9167 | 91.67% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7281 | 72.81% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7116 | 71.16% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6409 | 64.09% |
| Nephrotoxicity | - | 0.8597 | 85.97% |
| Acute Oral Toxicity (c) | III | 0.6313 | 63.13% |
| Estrogen receptor binding | - | 0.6202 | 62.02% |
| Androgen receptor binding | - | 0.5899 | 58.99% |
| Thyroid receptor binding | + | 0.6630 | 66.30% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.6173 | 61.73% |
| PPAR gamma | - | 0.5583 | 55.83% |
| Honey bee toxicity | - | 0.9170 | 91.70% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| 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 | 96.25% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.98% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.89% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.50% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.41% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.82% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.24% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.28% | 96.90% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.93% | 93.10% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.87% | 85.30% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.57% | 87.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.65% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.13% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.65% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.16% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.85% | 97.21% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 80.64% | 95.00% |
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 | 11100179 |
| LOTUS | LTS0070060 |
| wikiData | Q105141777 |