4-[1-Hydroxy-2-(4-hydroxy-7,14-dimethyl-16-oxo-1-oxacyclohexadeca-8,10,14-trien-2-yl)ethyl]-1,3-thiazolidin-2-one
| Internal ID | 48f64f84-70a5-4491-8eb4-a2603d9d8254 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 4-[1-hydroxy-2-(4-hydroxy-7,14-dimethyl-16-oxo-1-oxacyclohexadeca-8,10,14-trien-2-yl)ethyl]-1,3-thiazolidin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H33NO5S/c1-15-7-5-3-4-6-8-16(2)11-21(26)28-18(12-17(24)10-9-15)13-20(25)19-14-29-22(27)23-19/h3-5,7,11,15,17-20,24-25H,6,8-10,12-14H2,1-2H3,(H,23,27) |
| InChI Key | UUGRTMKMIPDGSF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H33NO5S |
| Molecular Weight | 423.60 g/mol |
| Exact Mass | 423.20794433 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.49 |
| 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-7,14-dimethyl-16-oxo-1-oxacyclohexadeca-8,10,14-trien-2-yl)ethyl]-1,3-thiazolidin-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/e1e703d0-8155-11ee-b7d2-47aefbcbac08.jpg "2D Structure of 4-[1-Hydroxy-2-(4-hydroxy-7,14-dimethyl-16-oxo-1-oxacyclohexadeca-8,10,14-trien-2-yl)ethyl]-1,3-thiazolidin-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9061 | 90.61% |
| Caco-2 | - | 0.6279 | 62.79% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6075 | 60.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8574 | 85.74% |
| OATP1B3 inhibitior | + | 0.9344 | 93.44% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8848 | 88.48% |
| P-glycoprotein inhibitior | - | 0.4352 | 43.52% |
| P-glycoprotein substrate | + | 0.6232 | 62.32% |
| CYP3A4 substrate | + | 0.6524 | 65.24% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.8944 | 89.44% |
| CYP3A4 inhibition | - | 0.9158 | 91.58% |
| CYP2C9 inhibition | - | 0.8140 | 81.40% |
| CYP2C19 inhibition | - | 0.7572 | 75.72% |
| CYP2D6 inhibition | - | 0.8972 | 89.72% |
| CYP1A2 inhibition | - | 0.7652 | 76.52% |
| CYP2C8 inhibition | + | 0.4755 | 47.55% |
| CYP inhibitory promiscuity | - | 0.9115 | 91.15% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5698 | 56.98% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9916 | 99.16% |
| Skin irritation | - | 0.7612 | 76.12% |
| Skin corrosion | - | 0.9259 | 92.59% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7653 | 76.53% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5105 | 51.05% |
| skin sensitisation | - | 0.8507 | 85.07% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7284 | 72.84% |
| Nephrotoxicity | - | 0.8908 | 89.08% |
| Acute Oral Toxicity (c) | III | 0.5866 | 58.66% |
| Estrogen receptor binding | + | 0.6581 | 65.81% |
| Androgen receptor binding | - | 0.5165 | 51.65% |
| Thyroid receptor binding | - | 0.4909 | 49.09% |
| Glucocorticoid receptor binding | - | 0.4736 | 47.36% |
| Aromatase binding | - | 0.5943 | 59.43% |
| PPAR gamma | + | 0.5759 | 57.59% |
| Honey bee toxicity | - | 0.7419 | 74.19% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9373 | 93.73% |
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 | 98.41% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.45% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.21% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.92% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.72% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.38% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.55% | 96.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 89.79% | 90.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.55% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.70% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.57% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.13% | 96.43% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.92% | 89.34% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.00% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73836022 |
| LOTUS | LTS0271560 |
| wikiData | Q105279318 |