4-[(14-Hydroxy-24-methyl-2,16-dioxo-1-oxacyclotetracosa-3,5,9,11,19-pentaen-8-yl)oxy]-4-oxobutanoic acid
| Internal ID | a4755cbb-34c9-4481-a545-8185c1748263 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 4-[(14-hydroxy-24-methyl-2,16-dioxo-1-oxacyclotetracosa-3,5,9,11,19-pentaen-8-yl)oxy]-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H38O8/c1-22-13-7-3-2-4-8-14-23(29)21-24(30)15-9-5-10-16-25(36-28(34)20-19-26(31)32)17-11-6-12-18-27(33)35-22/h2,4-6,9-12,16,18,22,24-25,30H,3,7-8,13-15,17,19-21H2,1H3,(H,31,32) |
| InChI Key | QXSCSCFGEZMIKB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O8 |
| Molecular Weight | 502.60 g/mol |
| Exact Mass | 502.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.54 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4-[(14-Hydroxy-24-methyl-2,16-dioxo-1-oxacyclotetracosa-3,5,9,11,19-pentaen-8-yl)oxy]-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b274fbb0-858c-11ee-9365-79a2ed3f3d09.jpg "2D Structure of 4-[(14-Hydroxy-24-methyl-2,16-dioxo-1-oxacyclotetracosa-3,5,9,11,19-pentaen-8-yl)oxy]-4-oxobutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9084 | 90.84% |
| Caco-2 | - | 0.8229 | 82.29% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8067 | 80.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8344 | 83.44% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9253 | 92.53% |
| P-glycoprotein inhibitior | + | 0.7780 | 77.80% |
| P-glycoprotein substrate | - | 0.5506 | 55.06% |
| CYP3A4 substrate | + | 0.6580 | 65.80% |
| CYP2C9 substrate | - | 0.8223 | 82.23% |
| CYP2D6 substrate | - | 0.9026 | 90.26% |
| CYP3A4 inhibition | - | 0.5768 | 57.68% |
| CYP2C9 inhibition | - | 0.9180 | 91.80% |
| CYP2C19 inhibition | - | 0.8218 | 82.18% |
| CYP2D6 inhibition | - | 0.9385 | 93.85% |
| CYP1A2 inhibition | - | 0.7605 | 76.05% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9724 | 97.24% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8886 | 88.86% |
| Carcinogenicity (trinary) | Non-required | 0.7212 | 72.12% |
| Eye corrosion | - | 0.9446 | 94.46% |
| Eye irritation | - | 0.9266 | 92.66% |
| Skin irritation | - | 0.5904 | 59.04% |
| Skin corrosion | - | 0.9203 | 92.03% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7658 | 76.58% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5488 | 54.88% |
| skin sensitisation | - | 0.9020 | 90.20% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5665 | 56.65% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8252 | 82.52% |
| Acute Oral Toxicity (c) | III | 0.5830 | 58.30% |
| Estrogen receptor binding | + | 0.8083 | 80.83% |
| Androgen receptor binding | + | 0.5489 | 54.89% |
| Thyroid receptor binding | - | 0.5972 | 59.72% |
| Glucocorticoid receptor binding | + | 0.6828 | 68.28% |
| Aromatase binding | - | 0.5253 | 52.53% |
| PPAR gamma | + | 0.5602 | 56.02% |
| Honey bee toxicity | - | 0.8001 | 80.01% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9331 | 93.31% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.24% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.32% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.32% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.12% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.84% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.74% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.66% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.74% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.47% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.07% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.60% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.00% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.94% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.87% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.96% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.37% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.06% | 100.00% |
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 | 74012564 |
| LOTUS | LTS0001402 |
| wikiData | Q105229855 |