4-[1-Hydroxy-2-(4-hydroxy-7,12-dimethyl-14-oxo-1-oxacyclotetradeca-8,12-dien-2-yl)ethyl]-1,3-thiazolidin-2-one
| Internal ID | dc8e2d3d-3930-4f4c-8ecf-16dfb96f4f2e |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 4-[1-hydroxy-2-(4-hydroxy-7,12-dimethyl-14-oxo-1-oxacyclotetradeca-8,12-dien-2-yl)ethyl]-1,3-thiazolidin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H31NO5S/c1-13-5-3-4-6-14(2)9-19(24)26-16(10-15(22)8-7-13)11-18(23)17-12-27-20(25)21-17/h3,5,9,13,15-18,22-23H,4,6-8,10-12H2,1-2H3,(H,21,25) |
| InChI Key | JDROCHDFKUSVDQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H31NO5S |
| Molecular Weight | 397.50 g/mol |
| Exact Mass | 397.19229426 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.94 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 4-[1-Hydroxy-2-(4-hydroxy-7,12-dimethyl-14-oxo-1-oxacyclotetradeca-8,12-dien-2-yl)ethyl]-1,3-thiazolidin-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/8f974dc0-8626-11ee-86ca-e757dabf6995.jpg "2D Structure of 4-[1-Hydroxy-2-(4-hydroxy-7,12-dimethyl-14-oxo-1-oxacyclotetradeca-8,12-dien-2-yl)ethyl]-1,3-thiazolidin-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9302 | 93.02% |
| Caco-2 | - | 0.6232 | 62.32% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5978 | 59.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8805 | 88.05% |
| OATP1B3 inhibitior | + | 0.9330 | 93.30% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7339 | 73.39% |
| P-glycoprotein inhibitior | - | 0.6881 | 68.81% |
| P-glycoprotein substrate | + | 0.5950 | 59.50% |
| CYP3A4 substrate | + | 0.6408 | 64.08% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.8944 | 89.44% |
| CYP3A4 inhibition | - | 0.8151 | 81.51% |
| CYP2C9 inhibition | - | 0.8108 | 81.08% |
| CYP2C19 inhibition | - | 0.7621 | 76.21% |
| CYP2D6 inhibition | - | 0.8992 | 89.92% |
| CYP1A2 inhibition | - | 0.7319 | 73.19% |
| CYP2C8 inhibition | - | 0.6463 | 64.63% |
| CYP inhibitory promiscuity | - | 0.8626 | 86.26% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5268 | 52.68% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9929 | 99.29% |
| Skin irritation | - | 0.7561 | 75.61% |
| Skin corrosion | - | 0.9249 | 92.49% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6887 | 68.87% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5052 | 50.52% |
| skin sensitisation | - | 0.8456 | 84.56% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7284 | 72.84% |
| Nephrotoxicity | - | 0.8870 | 88.70% |
| Acute Oral Toxicity (c) | III | 0.5958 | 59.58% |
| Estrogen receptor binding | + | 0.6264 | 62.64% |
| Androgen receptor binding | - | 0.6064 | 60.64% |
| Thyroid receptor binding | + | 0.5565 | 55.65% |
| Glucocorticoid receptor binding | + | 0.5668 | 56.68% |
| Aromatase binding | - | 0.6932 | 69.32% |
| PPAR gamma | + | 0.5870 | 58.70% |
| Honey bee toxicity | - | 0.8227 | 82.27% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9524 | 95.24% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.43% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.64% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.19% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.56% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.84% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.84% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.61% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.10% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.18% | 99.23% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.87% | 90.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.37% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.88% | 90.71% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.40% | 96.43% |
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 | 156699 |
| LOTUS | LTS0187678 |
| wikiData | Q105125703 |