(4R)-4-[(1R,4Z,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one
| Internal ID | 6aaea323-cf5f-4d90-b960-50a154423cbb |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4R)-4-[(1R,4Z,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H31NO5S/c1-15-7-5-3-4-6-8-16(2)11-20(24)27-18-12-17(10-9-15)28-22(26,13-18)19-14-29-21(25)23-19/h3-5,7,11,15,17-19,26H,6,8-10,12-14H2,1-2H3,(H,23,25)/b4-3?,7-5?,16-11-/t15-,17-,18-,19+,22-/m1/s1 |
| InChI Key | DDVBPZROPPMBLW-OCDIVQIYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H31NO5S |
| Molecular Weight | 421.60 g/mol |
| Exact Mass | 421.19229426 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.86 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (4R)-4-[(1R,4Z,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/874ed9d0-85e0-11ee-81ed-71dc92c03635.jpg "2D Structure of (4R)-4-[(1R,4Z,12S,15R,17R)-17-hydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,8,10-trien-17-yl]-1,3-thiazolidin-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9167 | 91.67% |
| Caco-2 | - | 0.6453 | 64.53% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6921 | 69.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8840 | 88.40% |
| OATP1B3 inhibitior | + | 0.9390 | 93.90% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9493 | 94.93% |
| P-glycoprotein inhibitior | + | 0.5923 | 59.23% |
| P-glycoprotein substrate | + | 0.5459 | 54.59% |
| CYP3A4 substrate | + | 0.6532 | 65.32% |
| CYP2C9 substrate | - | 0.5998 | 59.98% |
| CYP2D6 substrate | - | 0.8894 | 88.94% |
| CYP3A4 inhibition | - | 0.9704 | 97.04% |
| CYP2C9 inhibition | - | 0.8112 | 81.12% |
| CYP2C19 inhibition | - | 0.7337 | 73.37% |
| CYP2D6 inhibition | - | 0.9139 | 91.39% |
| CYP1A2 inhibition | - | 0.7734 | 77.34% |
| CYP2C8 inhibition | - | 0.5583 | 55.83% |
| CYP inhibitory promiscuity | - | 0.9312 | 93.12% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5871 | 58.71% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.9923 | 99.23% |
| Skin irritation | - | 0.7505 | 75.05% |
| Skin corrosion | - | 0.9182 | 91.82% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7253 | 72.53% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5922 | 59.22% |
| skin sensitisation | - | 0.8313 | 83.13% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8159 | 81.59% |
| Nephrotoxicity | - | 0.6924 | 69.24% |
| Acute Oral Toxicity (c) | III | 0.5530 | 55.30% |
| Estrogen receptor binding | + | 0.8233 | 82.33% |
| Androgen receptor binding | + | 0.6463 | 64.63% |
| Thyroid receptor binding | + | 0.5402 | 54.02% |
| Glucocorticoid receptor binding | + | 0.6698 | 66.98% |
| Aromatase binding | + | 0.5320 | 53.20% |
| PPAR gamma | + | 0.6463 | 64.63% |
| Honey bee toxicity | - | 0.7300 | 73.00% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9444 | 94.44% |
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 | 97.98% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.08% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.39% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.99% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.26% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.74% | 99.23% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.32% | 89.63% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.66% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.09% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.05% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.25% | 96.43% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.21% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.42% | 94.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.12% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162879222 |
| LOTUS | LTS0050769 |
| wikiData | Q104976883 |