4-[(5S)-5-[(2R,5R,6S,7S,8E,12E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione
| Internal ID | edbb0f17-804d-4286-8678-69e134004018 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 4-[(5S)-5-[(2R,5R,6S,7S,8E,12E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H39NO7/c1-17-14-18(2)27(35-25(32)13-8-6-5-7-12-22(34-4)26(17)33)19(3)21(29)11-9-10-20-15-23(30)28-24(31)16-20/h7-8,12-14,17,19-20,22,26-27,33H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/b12-7+,13-8+,18-14?/t17-,19-,22+,26+,27+/m1/s1 |
| InChI Key | OGYMUMAKGYYNHV-GOBYMJHTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H39NO7 |
| Molecular Weight | 489.60 g/mol |
| Exact Mass | 489.27265258 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.19 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 4-[(5S)-5-[(2R,5R,6S,7S,8E,12E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/d155ffa0-83ee-11ee-95f5-732add642130.jpg "2D Structure of 4-[(5S)-5-[(2R,5R,6S,7S,8E,12E)-6-hydroxy-7-methoxy-3,5-dimethyl-14-oxo-1-oxacyclotetradeca-3,8,12-trien-2-yl]-4-oxohexyl]piperidine-2,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8339 | 83.39% |
| Caco-2 | - | 0.7569 | 75.69% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5784 | 57.84% |
| OATP2B1 inhibitior | - | 0.8651 | 86.51% |
| OATP1B1 inhibitior | + | 0.8344 | 83.44% |
| OATP1B3 inhibitior | + | 0.9259 | 92.59% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6822 | 68.22% |
| BSEP inhibitior | + | 0.9556 | 95.56% |
| P-glycoprotein inhibitior | + | 0.7305 | 73.05% |
| P-glycoprotein substrate | + | 0.6672 | 66.72% |
| CYP3A4 substrate | + | 0.6583 | 65.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8972 | 89.72% |
| CYP3A4 inhibition | - | 0.7116 | 71.16% |
| CYP2C9 inhibition | - | 0.8968 | 89.68% |
| CYP2C19 inhibition | - | 0.8943 | 89.43% |
| CYP2D6 inhibition | - | 0.9139 | 91.39% |
| CYP1A2 inhibition | - | 0.8536 | 85.36% |
| CYP2C8 inhibition | - | 0.6033 | 60.33% |
| CYP inhibitory promiscuity | - | 0.9113 | 91.13% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9528 | 95.28% |
| Carcinogenicity (trinary) | Non-required | 0.5719 | 57.19% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9543 | 95.43% |
| Skin irritation | - | 0.7143 | 71.43% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6941 | 69.41% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5927 | 59.27% |
| skin sensitisation | - | 0.8813 | 88.13% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8651 | 86.51% |
| Acute Oral Toxicity (c) | III | 0.5263 | 52.63% |
| Estrogen receptor binding | + | 0.7470 | 74.70% |
| Androgen receptor binding | - | 0.5777 | 57.77% |
| Thyroid receptor binding | - | 0.5838 | 58.38% |
| Glucocorticoid receptor binding | + | 0.7571 | 75.71% |
| Aromatase binding | - | 0.5586 | 55.86% |
| PPAR gamma | + | 0.7010 | 70.10% |
| Honey bee toxicity | - | 0.7833 | 78.33% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.5187 | 51.87% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.13% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.28% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.28% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.05% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.07% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.72% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.58% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.73% | 91.07% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.64% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.84% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.72% | 90.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.42% | 96.77% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.35% | 91.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.10% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.42% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.23% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.94% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.49% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.45% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.37% | 93.03% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.17% | 94.80% |
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 | 163189220 |
| LOTUS | LTS0011939 |
| wikiData | Q105191941 |