4,8-Dihydroxy-5,5,9-trimethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
| Internal ID | 13826f1c-6d8e-4800-b45b-975a8f5a2fef |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 4,8-dihydroxy-5,5,9-trimethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H37NO5S/c1-16-10-8-6-7-9-11-21(17(2)12-19-15-32-18(3)26-19)31-24(30)14-23(29)25(4,5)22(28)13-20(16)27/h7,9,12,15-16,20-21,23,27,29H,6,8,10-11,13-14H2,1-5H3 |
| InChI Key | UBEGTFAXEAHJDQ-UHFFFAOYSA-N |
| Popularity | 0 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) | 4.63 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 4,8-Dihydroxy-5,5,9-trimethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/a2c03180-8638-11ee-b205-4fa5cecf723f.jpg "2D Structure of 4,8-Dihydroxy-5,5,9-trimethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9529 | 95.29% |
| Caco-2 | - | 0.6217 | 62.17% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Nucleus | 0.8371 | 83.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8485 | 84.85% |
| OATP1B3 inhibitior | + | 0.9113 | 91.13% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9882 | 98.82% |
| P-glycoprotein inhibitior | + | 0.6968 | 69.68% |
| P-glycoprotein substrate | - | 0.6440 | 64.40% |
| CYP3A4 substrate | + | 0.6639 | 66.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8834 | 88.34% |
| CYP3A4 inhibition | - | 0.8350 | 83.50% |
| CYP2C9 inhibition | - | 0.7697 | 76.97% |
| CYP2C19 inhibition | - | 0.6120 | 61.20% |
| CYP2D6 inhibition | - | 0.9200 | 92.00% |
| CYP1A2 inhibition | - | 0.5443 | 54.43% |
| CYP2C8 inhibition | + | 0.4884 | 48.84% |
| CYP inhibitory promiscuity | - | 0.8559 | 85.59% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5162 | 51.62% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9613 | 96.13% |
| Skin irritation | - | 0.6903 | 69.03% |
| Skin corrosion | - | 0.9147 | 91.47% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9173 | 91.73% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6146 | 61.46% |
| skin sensitisation | - | 0.7945 | 79.45% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6228 | 62.28% |
| Acute Oral Toxicity (c) | III | 0.4950 | 49.50% |
| Estrogen receptor binding | + | 0.6299 | 62.99% |
| Androgen receptor binding | + | 0.5398 | 53.98% |
| Thyroid receptor binding | + | 0.5490 | 54.90% |
| Glucocorticoid receptor binding | + | 0.6109 | 61.09% |
| Aromatase binding | + | 0.6372 | 63.72% |
| PPAR gamma | + | 0.5506 | 55.06% |
| Honey bee toxicity | - | 0.7985 | 79.85% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9849 | 98.49% |
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 |
|---|---|---|---|---|
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.51% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.30% | 91.11% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 93.51% | 95.92% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.70% | 89.63% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 91.31% | 87.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.01% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.98% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.61% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.53% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.07% | 85.14% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.69% | 96.39% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.26% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.55% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.56% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.50% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.42% | 92.94% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.39% | 86.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.64% | 93.03% |
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 | 73792604 |
| LOTUS | LTS0263432 |
| wikiData | Q104198016 |