4-(8,17-Dihydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,10-dien-17-yl)-1,3-thiazolidin-2-one
| Internal ID | a7ce063d-b0d6-481b-8a93-d7d4a0e0b34e |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 4-(8,17-dihydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,10-dien-17-yl)-1,3-thiazolidin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H33NO6S/c1-14-4-3-5-16(24)8-6-15(2)10-20(25)28-18-11-17(9-7-14)29-22(27,12-18)19-13-30-21(26)23-19/h3-4,10,14,16-19,24,27H,5-9,11-13H2,1-2H3,(H,23,26) |
| InChI Key | RIJQQQOGGXBOKH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H33NO6S |
| Molecular Weight | 439.60 g/mol |
| Exact Mass | 439.20285895 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.05 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4-(8,17-Dihydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,10-dien-17-yl)-1,3-thiazolidin-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/6633d090-85c1-11ee-ae75-25c59ea9ceec.jpg "2D Structure of 4-(8,17-Dihydroxy-5,12-dimethyl-3-oxo-2,16-dioxabicyclo[13.3.1]nonadeca-4,10-dien-17-yl)-1,3-thiazolidin-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8881 | 88.81% |
| Caco-2 | - | 0.6487 | 64.87% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6815 | 68.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8880 | 88.80% |
| OATP1B3 inhibitior | + | 0.9375 | 93.75% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9340 | 93.40% |
| P-glycoprotein inhibitior | - | 0.5235 | 52.35% |
| P-glycoprotein substrate | + | 0.5977 | 59.77% |
| CYP3A4 substrate | + | 0.6738 | 67.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8875 | 88.75% |
| CYP3A4 inhibition | - | 0.9560 | 95.60% |
| CYP2C9 inhibition | - | 0.8113 | 81.13% |
| CYP2C19 inhibition | - | 0.7414 | 74.14% |
| CYP2D6 inhibition | - | 0.9185 | 91.85% |
| CYP1A2 inhibition | - | 0.7668 | 76.68% |
| CYP2C8 inhibition | - | 0.6457 | 64.57% |
| CYP inhibitory promiscuity | - | 0.9302 | 93.02% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5682 | 56.82% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9879 | 98.79% |
| Skin irritation | - | 0.7461 | 74.61% |
| Skin corrosion | - | 0.9155 | 91.55% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7373 | 73.73% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5744 | 57.44% |
| skin sensitisation | - | 0.8321 | 83.21% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8159 | 81.59% |
| Nephrotoxicity | - | 0.6424 | 64.24% |
| Acute Oral Toxicity (c) | III | 0.5603 | 56.03% |
| Estrogen receptor binding | + | 0.7694 | 76.94% |
| Androgen receptor binding | + | 0.6308 | 63.08% |
| Thyroid receptor binding | - | 0.5317 | 53.17% |
| Glucocorticoid receptor binding | + | 0.7456 | 74.56% |
| Aromatase binding | - | 0.5069 | 50.69% |
| PPAR gamma | + | 0.5820 | 58.20% |
| Honey bee toxicity | - | 0.7809 | 78.09% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9521 | 95.21% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.53% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.89% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.43% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.00% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.47% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.56% | 99.23% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.20% | 89.63% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.12% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.79% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.21% | 96.77% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.54% | 96.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.01% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.74% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.61% | 91.07% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.27% | 93.99% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 80.06% | 99.29% |
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 | 75053917 |
| LOTUS | LTS0213079 |
| wikiData | Q105236913 |