(4S,7R,8S,9R,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-oxacyclohexadec-13-ene-2,6-dione
| Internal ID | a019f771-f37b-49bf-b5d5-df08f8fb18f9 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4S,7R,8S,9R,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-oxacyclohexadec-13-ene-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H37NO5S/c1-16-10-8-6-7-9-11-20(13-12-19-15-32-18(3)26-19)31-22(28)14-21(27)25(4,5)24(30)17(2)23(16)29/h7,9,12-13,15-17,20-21,23,27,29H,6,8,10-11,14H2,1-5H3/b9-7-,13-12+/t16-,17-,20+,21+,23+/m1/s1 |
| InChI Key | SZLNOQJINZWMEH-JYHOPFBMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H37NO5S |
| Molecular Weight | 463.60 g/mol |
| Exact Mass | 463.23924445 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.49 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (4S,7R,8S,9R,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-oxacyclohexadec-13-ene-2,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/7f04b780-7fd8-11ee-8781-dd2df67bef35.jpg "2D Structure of (4S,7R,8S,9R,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-1-oxacyclohexadec-13-ene-2,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9329 | 93.29% |
| Caco-2 | - | 0.7022 | 70.22% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Nucleus | 0.7048 | 70.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8541 | 85.41% |
| OATP1B3 inhibitior | + | 0.9103 | 91.03% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9696 | 96.96% |
| P-glycoprotein inhibitior | + | 0.7068 | 70.68% |
| P-glycoprotein substrate | - | 0.6315 | 63.15% |
| CYP3A4 substrate | + | 0.6661 | 66.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8834 | 88.34% |
| CYP3A4 inhibition | - | 0.7619 | 76.19% |
| CYP2C9 inhibition | - | 0.8150 | 81.50% |
| CYP2C19 inhibition | - | 0.6803 | 68.03% |
| CYP2D6 inhibition | - | 0.9313 | 93.13% |
| CYP1A2 inhibition | - | 0.6476 | 64.76% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9265 | 92.65% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5529 | 55.29% |
| Eye corrosion | - | 0.9859 | 98.59% |
| Eye irritation | - | 0.9738 | 97.38% |
| Skin irritation | - | 0.7058 | 70.58% |
| Skin corrosion | - | 0.9083 | 90.83% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8432 | 84.32% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5342 | 53.42% |
| skin sensitisation | - | 0.8114 | 81.14% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5864 | 58.64% |
| Acute Oral Toxicity (c) | III | 0.5058 | 50.58% |
| Estrogen receptor binding | + | 0.6557 | 65.57% |
| Androgen receptor binding | + | 0.5890 | 58.90% |
| Thyroid receptor binding | + | 0.5507 | 55.07% |
| Glucocorticoid receptor binding | + | 0.5921 | 59.21% |
| Aromatase binding | + | 0.6107 | 61.07% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8105 | 81.05% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9791 | 97.91% |
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 |
|---|---|---|---|---|
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 96.20% | 95.92% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.93% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.92% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 91.63% | 86.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.55% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.64% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.82% | 93.03% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 87.32% | 87.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.16% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.65% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.33% | 89.63% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.57% | 100.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 82.46% | 97.53% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.29% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.28% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.19% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.85% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.85% | 92.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.75% | 93.56% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.71% | 98.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.04% | 93.00% |
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 | 163186170 |
| LOTUS | LTS0018457 |
| wikiData | Q105264232 |