4-[7-(4-Hydroxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl)-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione
| Internal ID | 13a82804-4b56-4d5c-8c65-f63d697ecc16 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 4-[7-(4-hydroxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl)-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione |
| SMILES (Canonical) | CC1C(CC=CCCC=CC(=O)OC1C(=CC(C)C(=O)CCCC2CC(=O)NC(=O)C2)C)O |
| SMILES (Isomeric) | CC1C(CC=CCCC=CC(=O)OC1C(=CC(C)C(=O)CCCC2CC(=O)NC(=O)C2)C)O |
| InChI | InChI=1S/C26H37NO6/c1-17(21(28)12-9-10-20-15-23(30)27-24(31)16-20)14-18(2)26-19(3)22(29)11-7-5-4-6-8-13-25(32)33-26/h5,7-8,13-14,17,19-20,22,26,29H,4,6,9-12,15-16H2,1-3H3,(H,27,30,31) |
| InChI Key | SBOCUPFPPJWMJW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H37NO6 |
| Molecular Weight | 459.60 g/mol |
| Exact Mass | 459.26208790 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.57 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 4-[7-(4-Hydroxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl)-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/9583b0c0-8588-11ee-8447-bfbbb3e99e43.jpg "2D Structure of 4-[7-(4-Hydroxy-3-methyl-12-oxo-1-oxacyclododeca-6,10-dien-2-yl)-5-methyl-4-oxooct-6-enyl]piperidine-2,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9134 | 91.34% |
| Caco-2 | - | 0.7540 | 75.40% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6601 | 66.01% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.8159 | 81.59% |
| OATP1B3 inhibitior | + | 0.9282 | 92.82% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6822 | 68.22% |
| BSEP inhibitior | + | 0.8772 | 87.72% |
| P-glycoprotein inhibitior | + | 0.7716 | 77.16% |
| P-glycoprotein substrate | + | 0.6070 | 60.70% |
| CYP3A4 substrate | + | 0.6385 | 63.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8982 | 89.82% |
| CYP3A4 inhibition | - | 0.6429 | 64.29% |
| CYP2C9 inhibition | - | 0.9094 | 90.94% |
| CYP2C19 inhibition | - | 0.8901 | 89.01% |
| CYP2D6 inhibition | - | 0.9379 | 93.79% |
| CYP1A2 inhibition | - | 0.8598 | 85.98% |
| CYP2C8 inhibition | - | 0.6345 | 63.45% |
| CYP inhibitory promiscuity | - | 0.9379 | 93.79% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9453 | 94.53% |
| Carcinogenicity (trinary) | Non-required | 0.5556 | 55.56% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9503 | 95.03% |
| Skin irritation | - | 0.6950 | 69.50% |
| Skin corrosion | - | 0.9335 | 93.35% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7651 | 76.51% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5427 | 54.27% |
| skin sensitisation | - | 0.8715 | 87.15% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7773 | 77.73% |
| Acute Oral Toxicity (c) | III | 0.5377 | 53.77% |
| Estrogen receptor binding | + | 0.6467 | 64.67% |
| Androgen receptor binding | - | 0.5618 | 56.18% |
| Thyroid receptor binding | - | 0.6690 | 66.90% |
| Glucocorticoid receptor binding | + | 0.6790 | 67.90% |
| Aromatase binding | - | 0.5701 | 57.01% |
| PPAR gamma | + | 0.5627 | 56.27% |
| Honey bee toxicity | - | 0.8364 | 83.64% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.6618 | 66.18% |
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 | 98.17% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.36% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.41% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.49% | 96.09% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 94.42% | 95.92% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 92.00% | 83.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.41% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.13% | 90.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.06% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.83% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.12% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.09% | 90.71% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.78% | 85.31% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.20% | 92.88% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.17% | 94.73% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.15% | 88.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.23% | 97.79% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 84.60% | 97.63% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.44% | 85.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.92% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.26% | 97.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.35% | 98.59% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.31% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.06% | 91.07% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.98% | 94.80% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.79% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.65% | 93.56% |
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 | 163034023 |
| LOTUS | LTS0130308 |
| wikiData | Q104197145 |